(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one

C27H38O3 — CID 59202710

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
SMILESC=CCC1(CC=C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C27H38O3/c1-5-12-26(13-6-2)22-8-7-19-20(24(22,3)14-11-23(26)28)9-15-25(4)21(19)10-16-27(25)29-17-18-30-27/h5-6,8,19-21H,1-2,7,9-18H2,3-4H3/t19-,20+,21+,24-,25+/m1/s1
InChIKeyFQFOYLNLBMPFRW-HXOCAIRYSA-N
MW410.60 g/mol
LogP6.01
Rot. Bonds4

About (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one (PubChem CID 59202710) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
PubChem CID59202710
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
SMILESC=CCC1(CC=C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C27H38O3/c1-5-12-26(13-6-2)22-8-7-19-20(24(22,3)14-11-23(26)28)9-15-25(4)21(19)10-16-27(25)29-17-18-30-27/h5-6,8,19-21H,1-2,7,9-18H2,3-4H3/t19-,20+,21+,24-,25+/m1/s1
InChIKeyFQFOYLNLBMPFRW-HXOCAIRYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one (CID 59202710) is (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one is C=CCC1(CC=C)C(=O)CC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The InChIKey is FQFOYLNLBMPFRW-HXOCAIRYSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-12-26(13-6-2)22-8-7-19-20(24(22,3)14-11-23(26)28)9-15-25(4)21(19)10-16-27(25)29-17-18-30-27/h5-6,8,19-21H,1-2,7,9-18H2,3-4H3/t19-,20+,21+,24-,25+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one has a molecular weight of 410.60 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-4,4-bis(prop-2-enyl)spiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 59202710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).