(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

C21H30O2 — CID 70517972

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12)OCCO3
InChIInChI=1S/C21H30O2/c1-19-8-3-4-17(19)16-6-5-15-14-21(22-12-13-23-21)11-10-20(15,2)18(16)7-9-19/h5,7,9,16-18H,3-4,6,8,10-14H2,1-2H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyREWBRIIKRCDYSP-HVTWWXFQSA-N
MW314.47 g/mol
LogP4.86
Rot. Bonds

About (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 70517972) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID70517972
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12)OCCO3
InChIInChI=1S/C21H30O2/c1-19-8-3-4-17(19)16-6-5-15-14-21(22-12-13-23-21)11-10-20(15,2)18(16)7-9-19/h5,7,9,16-18H,3-4,6,8,10-14H2,1-2H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyREWBRIIKRCDYSP-HVTWWXFQSA-N
XLogP4.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] with MolForge

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Related Compounds

(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
CID 11872269
CID 11872269
CID 40544151
CID 40544151
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
CID 125035711
CID 125035711
(8R,9R,10R,13S,14R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 11872704
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
CID 22799609
CID 22799609
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 70517972) is (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2C=C[C@]2(C)CCC[C@@H]12)OCCO3.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is REWBRIIKRCDYSP-HVTWWXFQSA-N. The full InChI is InChI=1S/C21H30O2/c1-19-8-3-4-17(19)16-6-5-15-14-21(22-12-13-23-21)11-10-20(15,2)18(16)7-9-19/h5,7,9,16-18H,3-4,6,8,10-14H2,1-2H3/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 314.47 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 70517972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).