(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol

C36H64O8Si2 — CID 159035233

IUPAC(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol
SMILESC=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1C.C=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C21H36O4Si.C15H28O4Si/c1-6-10-17-15(2)18-20(25-21(24-18)12-8-7-9-13-21)19(23-17)16(22)11-14-26(3,4)5;1-6-7-12-10(2)13(17)14(18)15(19-12)11(16)8-9-20(3,4)5/h6,11,14-20,22H,1,7-10,12-13H2,2-5H3;6,8-18H,1,7H2,2-5H3/b14-11+;9-8+/t15-,16-,17-,18-,19-,20-;10-,11-,12-,13-,14-,15-/m00/s1
InChIKeyJVJMEZDNVMQEQA-YWHCWJHOSA-N
MW681.07 g/mol
LogP5.69
Rot. Bonds10

About (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol

(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol (PubChem CID 159035233) has the molecular formula C36H64O8Si2 and a molecular weight of 681.07 g/mol. Its IUPAC name is (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol.

Molecular Properties

Compound Name(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol
PubChem CID159035233
Molecular FormulaC36H64O8Si2
Molecular Weight681.07 g/mol
Exact Mass680.41
IUPAC Name(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol
SMILESC=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1C.C=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1C
InChIInChI=1S/C21H36O4Si.C15H28O4Si/c1-6-10-17-15(2)18-20(25-21(24-18)12-8-7-9-13-21)19(23-17)16(22)11-14-26(3,4)5;1-6-7-12-10(2)13(17)14(18)15(19-12)11(16)8-9-20(3,4)5/h6,11,14-20,22H,1,7-10,12-13H2,2-5H3;6,8-18H,1,7H2,2-5H3/b14-11+;9-8+/t15-,16-,17-,18-,19-,20-;10-,11-,12-,13-,14-,15-/m00/s1
InChIKeyJVJMEZDNVMQEQA-YWHCWJHOSA-N
XLogP5.69
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.07
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol with MolForge

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Related Compounds

(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
CID 159410111
(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol;(1R)-1-[(4S,6S,7S,7aS)-7-hydroxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethane-1,2-diol;methane
CID 157241901
methyl 2-[(1S,6R,7S)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 143150654
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
(4S,6S,7S,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-ol
CID 122545196
CID 160950059
CID 160950059
[(3aR,4S,6S)-4-[(1R)-1,2-dihydroxyethyl]-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-7-yl] benzoate
CID 118056742
CID 11406363
CID 11406363
(3aR,6S)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157156480
(3aR,4R,5S,6R,7S,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 125028313
(4S,5S,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 71315075
(3aS,6R)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4,5,6,7-tetrol
CID 146872901

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol?
The IUPAC name of (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol (CID 159035233) is (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol.
What is the SMILES notation for (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol?
The canonical SMILES for (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol is C=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@@H](O)[C@@H](O)[C@H]1C.C=CC[C@@H]1O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1C.
What is the InChIKey of (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol?
The InChIKey is JVJMEZDNVMQEQA-YWHCWJHOSA-N. The full InChI is InChI=1S/C21H36O4Si.C15H28O4Si/c1-6-10-17-15(2)18-20(25-21(24-18)12-8-7-9-13-21)19(23-17)16(22)11-14-26(3,4)5;1-6-7-12-10(2)13(17)14(18)15(19-12)11(16)8-9-20(3,4)5/h6,11,14-20,22H,1,7-10,12-13H2,2-5H3;6,8-18H,1,7H2,2-5H3/b14-11+;9-8+/t15-,16-,17-,18-,19-,20-;10-,11-,12-,13-,14-,15-/m00/s1.
What are the key properties of (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol?
(E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol has a molecular weight of 681.07 g/mol, XLogP of 5.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(3aS,4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]-3-trimethylsilylprop-2-en-1-ol;(2S,3S,4S,5R,6S)-2-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-5-methyl-6-prop-2-enyloxane-3,4-diol is sourced from PubChem (CID 159035233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).