(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one

C18H27ClO2 — CID 24776852

IUPAC(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C
InChIInChI=1S/C18H27ClO2/c1-12(2)11-21-14-8-16(20)18(17(4,5)9-14)7-6-13(3)15(19)10-18/h8,12H,6-7,9-11H2,1-5H3/t18-/m1/s1
InChIKeyIJISTGFYOWCBFY-GOSISDBHSA-N
MW310.87 g/mol
LogP5.22
Rot. Bonds3

About (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one

(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one (PubChem CID 24776852) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one.

Molecular Properties

Compound Name(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
PubChem CID24776852
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
SMILESCC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C
InChIInChI=1S/C18H27ClO2/c1-12(2)11-21-14-8-16(20)18(17(4,5)9-14)7-6-13(3)15(19)10-18/h8,12H,6-7,9-11H2,1-5H3/t18-/m1/s1
InChIKeyIJISTGFYOWCBFY-GOSISDBHSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one with MolForge

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Related Compounds

2-Isopropylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 23451695
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776851
(5R,6R)-8-ethoxy-6-methyl-3-propan-2-ylidenespiro[4.5]dec-8-en-10-one
CID 134905091
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
CID 135068733
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
CID 135072132
2-Isobutylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 53650404
7,7-dimethyl-4-propan-2-yl-6,8-dihydro-4H-chromen-5-one
CID 90112408
3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320716
3-Ethoxy-6-(3-oxocyclohexen-1-yl)cyclohex-2-en-1-one
CID 10059922
6-(Cyclohexen-1-ylmethyl)-3-ethoxycyclohex-2-en-1-one
CID 10609761
6-(3-Chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
CID 13096369

Frequently Asked Questions

What is the IUPAC name of (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The IUPAC name of (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one (CID 24776852) is (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one.
What is the SMILES notation for (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The canonical SMILES for (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one is CC1=C(Cl)C[C@]2(CC1)C(=O)C=C(OCC(C)C)CC2(C)C.
What is the InChIKey of (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
The InChIKey is IJISTGFYOWCBFY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-12(2)11-21-14-8-16(20)18(17(4,5)9-14)7-6-13(3)15(19)10-18/h8,12H,6-7,9-11H2,1-5H3/t18-/m1/s1.
What are the key properties of (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one?
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one has a molecular weight of 310.87 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one is sourced from PubChem (CID 24776852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).