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

C29H48O3 — CID 10694619

IUPAC(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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](C)C(C)C
InChIInChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-11-13-27(32)29(22,7)16-14-24-26(31)12-10-23-21(5)25(30)15-17-28(23,24)6/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22-,23+,24+,25+,28+,29-/m1/s1
InChIKeyOAXZFWYEXPJYGH-OSZKIZGISA-N
MW444.70 g/mol
LogP6.77
Rot. Bonds8

About (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 10694619) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 CID10694619
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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](C)C(C)C
InChIInChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-11-13-27(32)29(22,7)16-14-24-26(31)12-10-23-21(5)25(30)15-17-28(23,24)6/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22-,23+,24+,25+,28+,29-/m1/s1
InChIKeyOAXZFWYEXPJYGH-OSZKIZGISA-N
XLogP6.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.77
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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 10694619) is (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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](C)C(C)C.
What is the InChIKey of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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 OAXZFWYEXPJYGH-OSZKIZGISA-N. The full InChI is InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-11-13-27(32)29(22,7)16-14-24-26(31)12-10-23-21(5)25(30)15-17-28(23,24)6/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22-,23+,24+,25+,28+,29-/m1/s1.
What are the key properties of (1R,4aR,6S,8aS)-1-[2-[(1R,2R)-2-[(2R,5R)-5,6-dimethylheptan-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,5R)-5,6-dimethylheptan-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 444.70 g/mol, XLogP of 6.77, 8 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,5R)-5,6-dimethylheptan-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 10694619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).