(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol

C17H25ClO2 — CID 104949004

IUPAC(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCCCCCCC1(C)C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H25ClO2/c1-3-4-5-6-7-10-17(2)12-15(19)14-11-13(18)8-9-16(14)20-17/h8-9,11,15,19H,3-7,10,12H2,1-2H3/t15-,17?/m0/s1
InChIKeyFMUMNAZHWMYLDQ-MYJWUSKBSA-N
MW296.84 g/mol
LogP5.28
Rot. Bonds6

About (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol

(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol (PubChem CID 104949004) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
PubChem CID104949004
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
SMILESCCCCCCCC1(C)C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H25ClO2/c1-3-4-5-6-7-10-17(2)12-15(19)14-11-13(18)8-9-16(14)20-17/h8-9,11,15,19H,3-7,10,12H2,1-2H3/t15-,17?/m0/s1
InChIKeyFMUMNAZHWMYLDQ-MYJWUSKBSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-hexyl-2-methyl-3,4-dihydrochromen-4-ol
CID 114714538
(4S)-2-hexyl-2,6-dimethyl-3,4-dihydrochromen-4-ol
CID 104950632
(4R)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104944982
(4R)-6-chloro-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 104949160
2,6-dimethyl-2-propyl-3,4-dihydrochromen-4-ol
CID 114715147
(4S)-6-chloro-2-(2-methoxy-2-methylpropyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104949008
(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol
CID 104948818
(4S)-6-chloro-3'-ethoxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
CID 106825045
6-chloro-1',1'-dimethylspiro[3,4-dihydrochromene-2,4'-cyclohexane]-4-ol
CID 114714557
(4S)-6-fluoro-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 104948064
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309
6-chloro-4'-ethylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 114714399

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol (CID 104949004) is (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol is CCCCCCCC1(C)C[C@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol?
The InChIKey is FMUMNAZHWMYLDQ-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-3-4-5-6-7-10-17(2)12-15(19)14-11-13(18)8-9-16(14)20-17/h8-9,11,15,19H,3-7,10,12H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol?
(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol has a molecular weight of 296.84 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104949004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).