(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde

C22H29FO3 — CID 174708277

IUPAC(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde
SMILESC[C@]12CCC=CC1=CC(C=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1
InChIInChI=1S/C22H29FO3/c1-20-7-4-3-5-15(20)11-14(13-24)19-16(20)6-8-21(2)17(19)12-18(23)22(21)25-9-10-26-22/h3,5,11,13-14,16-19H,4,6-10,12H2,1-2H3/t14?,16-,17-,18+,19+,20-,21-/m0/s1
InChIKeyCYZCSYIXPXPZCB-RZVXGRFFSA-N
MW360.47 g/mol
LogP4.23
Rot. Bonds1

About (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde

(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde (PubChem CID 174708277) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde
PubChem CID174708277
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde
SMILESC[C@]12CCC=CC1=CC(C=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1
InChIInChI=1S/C22H29FO3/c1-20-7-4-3-5-15(20)11-14(13-24)19-16(20)6-8-21(2)17(19)12-18(23)22(21)25-9-10-26-22/h3,5,11,13-14,16-19H,4,6-10,12H2,1-2H3/t14?,16-,17-,18+,19+,20-,21-/m0/s1
InChIKeyCYZCSYIXPXPZCB-RZVXGRFFSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde?
The IUPAC name of (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde (CID 174708277) is (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde.
What is the SMILES notation for (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde?
The canonical SMILES for (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde is C[C@]12CCC=CC1=CC(C=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](F)C21OCCO1.
What is the InChIKey of (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde?
The InChIKey is CYZCSYIXPXPZCB-RZVXGRFFSA-N. The full InChI is InChI=1S/C22H29FO3/c1-20-7-4-3-5-15(20)11-14(13-24)19-16(20)6-8-21(2)17(19)12-18(23)22(21)25-9-10-26-22/h3,5,11,13-14,16-19H,4,6-10,12H2,1-2H3/t14?,16-,17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde?
(8R,9S,10R,13S,14S,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde has a molecular weight of 360.47 g/mol, XLogP of 4.23, 1 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,16R)-16-fluoro-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-carbaldehyde is sourced from PubChem (CID 174708277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).