(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

C23H32O5 — CID 164674479

IUPAC(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C[C@H]1[C@H]2[C@H]([C@@H]3C[C@@H](C(=C)C)CC4(CC3=C)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O
InChIInChI=1S/C23H32O5/c1-6-17-20-18(12-22(17,5)25)28-21(24)19(20)16-9-15(13(2)3)11-23(10-14(16)4)26-7-8-27-23/h6,15-20,25H,1-2,4,7-12H2,3,5H3/t15-,16-,17+,18+,19+,20-,22-/m1/s1
InChIKeyPMEKISRVRKCRKE-VCWGYAJISA-N
MW388.50 g/mol
LogP3.39
Rot. Bonds3

About (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one

(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 164674479) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID164674479
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESC=C[C@H]1[C@H]2[C@H]([C@@H]3C[C@@H](C(=C)C)CC4(CC3=C)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O
InChIInChI=1S/C23H32O5/c1-6-17-20-18(12-22(17,5)25)28-21(24)19(20)16-9-15(13(2)3)11-23(10-14(16)4)26-7-8-27-23/h6,15-20,25H,1-2,4,7-12H2,3,5H3/t15-,16-,17+,18+,19+,20-,22-/m1/s1
InChIKeyPMEKISRVRKCRKE-VCWGYAJISA-N
XLogP3.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 164674479) is (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is C=C[C@H]1[C@H]2[C@H]([C@@H]3C[C@@H](C(=C)C)CC4(CC3=C)OCCO4)C(=O)O[C@H]2C[C@@]1(C)O.
What is the InChIKey of (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is PMEKISRVRKCRKE-VCWGYAJISA-N. The full InChI is InChI=1S/C23H32O5/c1-6-17-20-18(12-22(17,5)25)28-21(24)19(20)16-9-15(13(2)3)11-23(10-14(16)4)26-7-8-27-23/h6,15-20,25H,1-2,4,7-12H2,3,5H3/t15-,16-,17+,18+,19+,20-,22-/m1/s1.
What are the key properties of (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 388.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,5R,6aS)-4-ethenyl-5-hydroxy-5-methyl-3-[(8S,10R)-7-methylidene-10-prop-1-en-2-yl-1,4-dioxaspiro[4.6]undecan-8-yl]-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 164674479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).