(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

C22H34O2 — CID 118718234

IUPAC(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIInChI=1S/C22H34O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h15,17-19H,3-14H2,1-2H3/t15?,17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyFIXYHCKZCXMIME-AQJCEEDJSA-N
MW330.51 g/mol
LogP5.15
Rot. Bonds

About (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one

(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (PubChem CID 118718234) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
PubChem CID118718234
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
SMILESC[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1
InChIInChI=1S/C22H34O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h15,17-19H,3-14H2,1-2H3/t15?,17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyFIXYHCKZCXMIME-AQJCEEDJSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one (CID 118718234) is (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is C[C@]12CCC(=O)CC1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCCO1.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
The InChIKey is FIXYHCKZCXMIME-AQJCEEDJSA-N. The full InChI is InChI=1S/C22H34O2/c1-20-10-6-16(23)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21)9-3-13-24-22/h15,17-19H,3-14H2,1-2H3/t15?,17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one?
(8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one has a molecular weight of 330.51 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-3-one is sourced from PubChem (CID 118718234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).