(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C30H50O3 — CID 10647573

IUPAC(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC(=O)[C@@H]2CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)CC[C@H](CC)C(C)C
InChIInChI=1S/C30H50O3/c1-8-22(19(2)3)10-9-20(4)23-12-14-28(33)30(23,7)17-15-25-27(32)13-11-24-21(5)26(31)16-18-29(24,25)6/h19-20,22-26,31H,5,8-18H2,1-4,6-7H3/t20-,22+,23-,24+,25+,26+,29+,30-/m1/s1
InChIKeyGBSGIDZKDVEYCC-CMUPFXSSSA-N
MW458.73 g/mol
LogP7.16
Rot. Bonds9

About (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 10647573) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID10647573
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC(=O)[C@@H]2CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)CC[C@H](CC)C(C)C
InChIInChI=1S/C30H50O3/c1-8-22(19(2)3)10-9-20(4)23-12-14-28(33)30(23,7)17-15-25-27(32)13-11-24-21(5)26(31)16-18-29(24,25)6/h19-20,22-26,31H,5,8-18H2,1-4,6-7H3/t20-,22+,23-,24+,25+,26+,29+,30-/m1/s1
InChIKeyGBSGIDZKDVEYCC-CMUPFXSSSA-N
XLogP7.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 10647573) is (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CCC(=O)[C@@H]2CC[C@@]1(C)C(=O)CC[C@@H]1[C@H](C)CC[C@H](CC)C(C)C.
What is the InChIKey of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is GBSGIDZKDVEYCC-CMUPFXSSSA-N. The full InChI is InChI=1S/C30H50O3/c1-8-22(19(2)3)10-9-20(4)23-12-14-28(33)30(23,7)17-15-25-27(32)13-11-24-21(5)26(31)16-18-29(24,25)6/h19-20,22-26,31H,5,8-18H2,1-4,6-7H3/t20-,22+,23-,24+,25+,26+,29+,30-/m1/s1.
What are the key properties of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 458.73 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-1-methyl-5-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 10647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).