(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one

C24H36O5 — CID 134841213

IUPAC(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one
SMILESCC1(CCC2=C3CC[C@H]4CC5(CC[C@]4(C)C3(C)CCC2=O)OCCO5)OCCO1
InChIInChI=1S/C24H36O5/c1-21-10-11-24(28-14-15-29-24)16-17(21)4-5-19-18(20(25)7-8-22(19,21)2)6-9-23(3)26-12-13-27-23/h17H,4-16H2,1-3H3/t17-,21-,22?/m0/s1
InChIKeyPMPGEFLDVKZAIZ-MNDAUZPPSA-N
MW404.55 g/mol
LogP4.54
Rot. Bonds3

About (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one

(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one (PubChem CID 134841213) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one.

Molecular Properties

Compound Name(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one
PubChem CID134841213
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one
SMILESCC1(CCC2=C3CC[C@H]4CC5(CC[C@]4(C)C3(C)CCC2=O)OCCO5)OCCO1
InChIInChI=1S/C24H36O5/c1-21-10-11-24(28-14-15-29-24)16-17(21)4-5-19-18(20(25)7-8-22(19,21)2)6-9-23(3)26-12-13-27-23/h17H,4-16H2,1-3H3/t17-,21-,22?/m0/s1
InChIKeyPMPGEFLDVKZAIZ-MNDAUZPPSA-N
XLogP4.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one?
The IUPAC name of (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one (CID 134841213) is (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one.
What is the SMILES notation for (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one?
The canonical SMILES for (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one is CC1(CCC2=C3CC[C@H]4CC5(CC[C@]4(C)C3(C)CCC2=O)OCCO5)OCCO1.
What is the InChIKey of (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one?
The InChIKey is PMPGEFLDVKZAIZ-MNDAUZPPSA-N. The full InChI is InChI=1S/C24H36O5/c1-21-10-11-24(28-14-15-29-24)16-17(21)4-5-19-18(20(25)7-8-22(19,21)2)6-9-23(3)26-12-13-27-23/h17H,4-16H2,1-3H3/t17-,21-,22?/m0/s1.
What are the key properties of (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one?
(4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one has a molecular weight of 404.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'bS,8'aS)-4'a,4'b-dimethyl-1'-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]spiro[1,3-dioxolane-2,7'-3,4,5,6,8,8a,9,10-octahydrophenanthrene]-2'-one is sourced from PubChem (CID 134841213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).