(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C21H26F2O3 — CID 154150086

IUPAC(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CCC3=C4CCC5(C=C4C[C@@H](C(F)F)[C@H]3[C@@H]1CCC2=O)OCCO5
InChIInChI=1S/C21H26F2O3/c1-20-6-4-14-13-5-7-21(25-8-9-26-21)11-12(13)10-15(19(22)23)18(14)16(20)2-3-17(20)24/h11,15-16,18-19H,2-10H2,1H3/t15-,16+,18+,20+/m1/s1
InChIKeyBXRQIBVDGGBSHS-JMVFIXPQSA-N
MW364.43 g/mol
LogP4.43
Rot. Bonds1

About (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 154150086) has the molecular formula C21H26F2O3 and a molecular weight of 364.43 g/mol. Its IUPAC name is (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID154150086
Molecular FormulaC21H26F2O3
Molecular Weight364.43 g/mol
Exact Mass364.19
IUPAC Name(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CCC3=C4CCC5(C=C4C[C@@H](C(F)F)[C@H]3[C@@H]1CCC2=O)OCCO5
InChIInChI=1S/C21H26F2O3/c1-20-6-4-14-13-5-7-21(25-8-9-26-21)11-12(13)10-15(19(22)23)18(14)16(20)2-3-17(20)24/h11,15-16,18-19H,2-10H2,1H3/t15-,16+,18+,20+/m1/s1
InChIKeyBXRQIBVDGGBSHS-JMVFIXPQSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 154150086) is (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12CCC3=C4CCC5(C=C4C[C@@H](C(F)F)[C@H]3[C@@H]1CCC2=O)OCCO5.
What is the InChIKey of (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is BXRQIBVDGGBSHS-JMVFIXPQSA-N. The full InChI is InChI=1S/C21H26F2O3/c1-20-6-4-14-13-5-7-21(25-8-9-26-21)11-12(13)10-15(19(22)23)18(14)16(20)2-3-17(20)24/h11,15-16,18-19H,2-10H2,1H3/t15-,16+,18+,20+/m1/s1.
What are the key properties of (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 364.43 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 154150086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).