(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

C18H24O2 — CID 118439883

IUPAC(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CCC(C)O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C18H24O2/c1-10-9-15-16(14(10)6-5-11(2)19)12(3)18(7-8-18)13(4)17(15)20/h9,11,13,19H,5-8H2,1-4H3/t11?,13-/m1/s1
InChIKeyYPZITZIRVNAFGQ-GLGOKHISSA-N
MW272.39 g/mol
LogP3.72
Rot. Bonds3

About (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one

(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (PubChem CID 118439883) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
PubChem CID118439883
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one
SMILESCC1=C(CCC(C)O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1
InChIInChI=1S/C18H24O2/c1-10-9-15-16(14(10)6-5-11(2)19)12(3)18(7-8-18)13(4)17(15)20/h9,11,13,19H,5-8H2,1-4H3/t11?,13-/m1/s1
InChIKeyYPZITZIRVNAFGQ-GLGOKHISSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The IUPAC name of (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one (CID 118439883) is (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one.
What is the SMILES notation for (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The canonical SMILES for (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is CC1=C(CCC(C)O)C2=C(C)C3(CC3)[C@H](C)C(=O)C2=C1.
What is the InChIKey of (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
The InChIKey is YPZITZIRVNAFGQ-GLGOKHISSA-N. The full InChI is InChI=1S/C18H24O2/c1-10-9-15-16(14(10)6-5-11(2)19)12(3)18(7-8-18)13(4)17(15)20/h9,11,13,19H,5-8H2,1-4H3/t11?,13-/m1/s1.
What are the key properties of (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one?
(5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one has a molecular weight of 272.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-hydroxybutyl)-2,5,7-trimethylspiro[5H-indene-6,1'-cyclopropane]-4-one is sourced from PubChem (CID 118439883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).