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

C28H46O3 — CID 11080518

IUPAC(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)C(CCC4(C)OCCO4)=C3CC[C@]21C
InChIInChI=1S/C28H46O3/c1-19(2)7-6-8-20(3)24-10-11-25-22-9-12-26(29)23(21(22)13-15-27(24,25)4)14-16-28(5)30-17-18-31-28/h19-20,22,24-25H,6-18H2,1-5H3/t20-,22-,24-,25+,27-/m0/s1
InChIKeyKPURENXRXFDDAO-GJFDFIHOSA-N
MW430.67 g/mol
LogP7.09
Rot. Bonds8

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

(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (PubChem CID 11080518) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
PubChem CID11080518
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)C(CCC4(C)OCCO4)=C3CC[C@]21C
InChIInChI=1S/C28H46O3/c1-19(2)7-6-8-20(3)24-10-11-25-22-9-12-26(29)23(21(22)13-15-27(24,25)4)14-16-28(5)30-17-18-31-28/h19-20,22,24-25H,6-18H2,1-5H3/t20-,22-,24-,25+,27-/m0/s1
InChIKeyKPURENXRXFDDAO-GJFDFIHOSA-N
XLogP7.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one with MolForge

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Related Compounds

(3'E,3'aS,7'aS)-3'-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]-2'-one
CID 44448336
(8'R,9'S,10'R,13'S,14'S)-6',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 68086706
(7R,8R,9S,13S,14S)-7,13-Dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15661074
4a-Methyl-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 14352391
(22r,23r)-22,23-Isopropylidenedioxystigmast-4-ene-3,6-dione
CID 129757452
(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
1-[(8'R,9'S,10'R,13'S,14'S,17'S)-10',13',17'-trimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 134932850
(1'S,2'R,10'R)-2',6'-dimethylspiro[1,3-dioxolane-2,13'-tetracyclo[10.3.1.01,10.02,7]hexadec-6-ene]-8'-one
CID 135025108
(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one
CID 135050706
20beta,21-Dihydroxypregn-4-en-3-one, 20,21-acetonide
CID 91751518
Pregn-8-ene-3,11,20-trione, cyclic 3,20-bis(1,2-ethanediyl acetal), (5alpha)-
CID 567376
(4'aS,8'aS)-4'-butyl-3',4'a,8',8'-tetramethylspiro[1,3-dioxolane-2,6'-1,5,7,8a-tetrahydronaphthalene]-2'-one
CID 10495957

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one (CID 11080518) is (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)C(CCC4(C)OCCO4)=C3CC[C@]21C.
What is the InChIKey of (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
The InChIKey is KPURENXRXFDDAO-GJFDFIHOSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(2)7-6-8-20(3)24-10-11-25-22-9-12-26(29)23(21(22)13-15-27(24,25)4)14-16-28(5)30-17-18-31-28/h19-20,22,24-25H,6-18H2,1-5H3/t20-,22-,24-,25+,27-/m0/s1.
What are the key properties of (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one?
(3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one has a molecular weight of 430.67 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9aR,9bR)-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 11080518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).