(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol

C21H40O6Si — CID 10927873

IUPAC(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol
SMILESC=C[C@H](O[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C21H40O6Si/c1-11-14(16(22)13(2)3)24-19-18(27-28(9,10)20(4,5)6)17-15(12-23-19)25-21(7,8)26-17/h11,13-19,22H,1,12H2,2-10H3/t14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyLAKRYGJVWDEFRX-WXJALIKYSA-N
MW416.63 g/mol
LogP3.84
Rot. Bonds7

About (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol

(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol (PubChem CID 10927873) has the molecular formula C21H40O6Si and a molecular weight of 416.63 g/mol. Its IUPAC name is (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol
PubChem CID10927873
Molecular FormulaC21H40O6Si
Molecular Weight416.63 g/mol
Exact Mass416.26
IUPAC Name(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol
SMILESC=C[C@H](O[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C21H40O6Si/c1-11-14(16(22)13(2)3)24-19-18(27-28(9,10)20(4,5)6)17-15(12-23-19)25-21(7,8)26-17/h11,13-19,22H,1,12H2,2-10H3/t14-,15+,16-,17+,18-,19-/m0/s1
InChIKeyLAKRYGJVWDEFRX-WXJALIKYSA-N
XLogP3.84
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol with MolForge

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Related Compounds

(2S,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]hex-5-en-3-ol
CID 101672089
(2R,3R,5S)-5-[(2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-4-methyloxan-2-yl]-2-ethenyloxolan-3-ol
CID 11268781
(2R,3R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]hex-5-en-3-ol
CID 101672090
[(3aR,4R,7R,7aR)-2,2-dimethyl-6-pent-4-enoxy-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 134878490
(2R,3S,4S,5S,6S)-2-(((tert-butyldimethylsilyl)oxy)methyl)-5-(((R)-hex-1-en-3-yl)oxy)-6-methoxytetrahydro-2H-pyran-3,4-diol
CID 166177095
Methyl 4-c-((2Z)-5-([tert-butyl(dimethyl)silyl]oxy)-4-methyl-2-hexenyl)-2,3-O-(1-methylethylidene)pentopyranoside
CID 5373594
1-[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dioxolan-2-yl]-3-(2-methoxyethoxymethoxy)pent-4-en-2-ol
CID 19782545
2-[((tert-Butyldimethylsilyl)oxy)methyl]-2-[(2R,3R)-2-hydr oxy-3-[(2-methoxyethoxy)methoxy]pent-4-enyl]-1,3-dioxolane
CID 54157985
[(4S,5S)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10903188
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 11580761
(3aS,4S,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-pent-4-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;tert-butyl(trimethyl)silane
CID 22831567
(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-7-yl]oxy]hex-5-en-3-ol
CID 101672088

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol?
The IUPAC name of (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol (CID 10927873) is (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol.
What is the SMILES notation for (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol?
The canonical SMILES for (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol is C=C[C@H](O[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol?
The InChIKey is LAKRYGJVWDEFRX-WXJALIKYSA-N. The full InChI is InChI=1S/C21H40O6Si/c1-11-14(16(22)13(2)3)24-19-18(27-28(9,10)20(4,5)6)17-15(12-23-19)25-21(7,8)26-17/h11,13-19,22H,1,12H2,2-10H3/t14-,15+,16-,17+,18-,19-/m0/s1.
What are the key properties of (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol?
(3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol has a molecular weight of 416.63 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2-methylhex-5-en-3-ol is sourced from PubChem (CID 10927873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).