(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one

C19H28O6 — CID 10784179

IUPAC(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
SMILESC=CC[C@H](O)[C@@H]1C[C@@H]2O[C@]3(C[C@H](C)[C@@H]4OC(=O)C[C@@H]4O3)C[C@H](C)[C@@H]2O1
InChIInChI=1S/C19H28O6/c1-4-5-12(20)13-6-14-17(22-13)10(2)8-19(24-14)9-11(3)18-15(25-19)7-16(21)23-18/h4,10-15,17-18,20H,1,5-9H2,2-3H3/t10-,11-,12-,13-,14-,15-,17-,18-,19+/m0/s1
InChIKeyJTFKAEDMXOGYEB-VRJGQDFESA-N
MW352.43 g/mol
LogP1.94
Rot. Bonds3

About (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one

(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one (PubChem CID 10784179) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one.

Molecular Properties

Compound Name(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
PubChem CID10784179
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
SMILESC=CC[C@H](O)[C@@H]1C[C@@H]2O[C@]3(C[C@H](C)[C@@H]4OC(=O)C[C@@H]4O3)C[C@H](C)[C@@H]2O1
InChIInChI=1S/C19H28O6/c1-4-5-12(20)13-6-14-17(22-13)10(2)8-19(24-14)9-11(3)18-15(25-19)7-16(21)23-18/h4,10-15,17-18,20H,1,5-9H2,2-3H3/t10-,11-,12-,13-,14-,15-,17-,18-,19+/m0/s1
InChIKeyJTFKAEDMXOGYEB-VRJGQDFESA-N
XLogP1.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one with MolForge

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Related Compounds

(3R)-3-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]hexanedioic acid
CID 122514728
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 143150612
(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 159580187
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-ol;(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 159580188
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 160576062
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol;(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 160576063
2-[(3S,3aS,6S,7R,7aR)-3,7-dihydroxy-6-[(E,5S)-5-hydroxy-4-methylhex-2-enyl]-2-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetic acid
CID 10450185
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-(hydroxymethyl)-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
CID 10567083
(2R,5S)-2-[2-(2-hydroxyethyl)but-3-enyl]-4,4-dimethoxy-8-methyl-1,10-dioxaspiro[4.5]decan-7-one
CID 10853734
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
(5S)-4-hydroxy-5-methyl-3-[(E,2S)-2-(oxan-2-yloxy)-5-tributylstannylpent-4-enyl]oxolan-2-one
CID 10940820
(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid
CID 11046553

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The IUPAC name of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one (CID 10784179) is (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one.
What is the SMILES notation for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The canonical SMILES for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one is C=CC[C@H](O)[C@@H]1C[C@@H]2O[C@]3(C[C@H](C)[C@@H]4OC(=O)C[C@@H]4O3)C[C@H](C)[C@@H]2O1.
What is the InChIKey of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The InChIKey is JTFKAEDMXOGYEB-VRJGQDFESA-N. The full InChI is InChI=1S/C19H28O6/c1-4-5-12(20)13-6-14-17(22-13)10(2)8-19(24-14)9-11(3)18-15(25-19)7-16(21)23-18/h4,10-15,17-18,20H,1,5-9H2,2-3H3/t10-,11-,12-,13-,14-,15-,17-,18-,19+/m0/s1.
What are the key properties of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one has a molecular weight of 352.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S)-1-hydroxybut-3-enyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one is sourced from PubChem (CID 10784179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).