(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

C23H36O3 — CID 123296110

IUPAC(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC=C1CCC2C3CCC(=O)[C@@](C)(CCC4(C)OCCO4)C3CC[C@@]12C
InChIInChI=1S/C23H36O3/c1-5-16-6-8-18-17-7-9-20(24)22(3,19(17)10-11-21(16,18)2)12-13-23(4)25-14-15-26-23/h5,17-19H,6-15H2,1-4H3/t17?,18?,19?,21-,22-/m0/s1
InChIKeyQOMNXRMOSQKSIJ-QGSFHLTQSA-N
MW360.54 g/mol
LogP5.29
Rot. Bonds3

About (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 123296110) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID123296110
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC=C1CCC2C3CCC(=O)[C@@](C)(CCC4(C)OCCO4)C3CC[C@@]12C
InChIInChI=1S/C23H36O3/c1-5-16-6-8-18-17-7-9-20(24)22(3,19(17)10-11-21(16,18)2)12-13-23(4)25-14-15-26-23/h5,17-19H,6-15H2,1-4H3/t17?,18?,19?,21-,22-/m0/s1
InChIKeyQOMNXRMOSQKSIJ-QGSFHLTQSA-N
XLogP5.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 10050420
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757
(17Z)-17-ethylidene-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20660655
(3aS,5aS,6R,9aR,9bS)-6-(3-azidopropyl)-3a,6-dimethyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 58356570
(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 144732745
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812

Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 123296110) is (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is CC=C1CCC2C3CCC(=O)[C@@](C)(CCC4(C)OCCO4)C3CC[C@@]12C.
What is the InChIKey of (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is QOMNXRMOSQKSIJ-QGSFHLTQSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-16-6-8-18-17-7-9-20(24)22(3,19(17)10-11-21(16,18)2)12-13-23(4)25-14-15-26-23/h5,17-19H,6-15H2,1-4H3/t17?,18?,19?,21-,22-/m0/s1.
What are the key properties of (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
(3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 360.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-3-ethylidene-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 123296110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).