(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

C18H28O2 — CID 67897414

IUPAC(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCCC(C)CC1=C2CCC3C(CC[C@@H]3O)C2CCC1=O
InChIInChI=1S/C18H28O2/c1-3-11(2)10-16-14-4-5-15-13(7-8-17(15)19)12(14)6-9-18(16)20/h11-13,15,17,19H,3-10H2,1-2H3/t11?,12?,13?,15?,17-/m0/s1
InChIKeyUHEWNDMKVUTODV-MTDTVKPRSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds3

About (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (PubChem CID 67897414) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
PubChem CID67897414
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCCC(C)CC1=C2CCC3C(CC[C@@H]3O)C2CCC1=O
InChIInChI=1S/C18H28O2/c1-3-11(2)10-16-14-4-5-15-13(7-8-17(15)19)12(14)6-9-18(16)20/h11-13,15,17,19H,3-10H2,1-2H3/t11?,12?,13?,15?,17-/m0/s1
InChIKeyUHEWNDMKVUTODV-MTDTVKPRSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (CID 67897414) is (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is CCC(C)CC1=C2CCC3C(CC[C@@H]3O)C2CCC1=O.
What is the InChIKey of (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is UHEWNDMKVUTODV-MTDTVKPRSA-N. The full InChI is InChI=1S/C18H28O2/c1-3-11(2)10-16-14-4-5-15-13(7-8-17(15)19)12(14)6-9-18(16)20/h11-13,15,17,19H,3-10H2,1-2H3/t11?,12?,13?,15?,17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
(3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 276.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-6-(2-methylbutyl)-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 67897414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).