(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol

C18H25ClO2 — CID 107430709

IUPAC(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
SMILESCC(C)CC1CCCC2(C1)C[C@H](O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H25ClO2/c1-12(2)8-13-4-3-7-18(10-13)11-16(20)15-9-14(19)5-6-17(15)21-18/h5-6,9,12-13,16,20H,3-4,7-8,10-11H2,1-2H3/t13?,16-,18?/m0/s1
InChIKeyMTVMCHQCPJZYHI-MNQCNDSGSA-N
MW308.85 g/mol
LogP5.13
Rot. Bonds2

About (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol

(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol (PubChem CID 107430709) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
PubChem CID107430709
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
SMILESCC(C)CC1CCCC2(C1)C[C@H](O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H25ClO2/c1-12(2)8-13-4-3-7-18(10-13)11-16(20)15-9-14(19)5-6-17(15)21-18/h5-6,9,12-13,16,20H,3-4,7-8,10-11H2,1-2H3/t13?,16-,18?/m0/s1
InChIKeyMTVMCHQCPJZYHI-MNQCNDSGSA-N
XLogP5.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol?
The IUPAC name of (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol (CID 107430709) is (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol?
The canonical SMILES for (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol is CC(C)CC1CCCC2(C1)C[C@H](O)c1cc(Cl)ccc1O2.
What is the InChIKey of (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol?
The InChIKey is MTVMCHQCPJZYHI-MNQCNDSGSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-12(2)8-13-4-3-7-18(10-13)11-16(20)15-9-14(19)5-6-17(15)21-18/h5-6,9,12-13,16,20H,3-4,7-8,10-11H2,1-2H3/t13?,16-,18?/m0/s1.
What are the key properties of (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol?
(4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol has a molecular weight of 308.85 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-3'-(2-methylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 107430709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).