(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol

C16H24O3 — CID 104948818

IUPAC(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol
SMILESCCCCCC1(C)C[C@H](O)c2ccc(OC)cc2O1
InChIInChI=1S/C16H24O3/c1-4-5-6-9-16(2)11-14(17)13-8-7-12(18-3)10-15(13)19-16/h7-8,10,14,17H,4-6,9,11H2,1-3H3/t14-,16?/m0/s1
InChIKeyIBHRUFHOZGMTJR-LBAUFKAWSA-N
MW264.37 g/mol
LogP3.85
Rot. Bonds5

About (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol

(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol (PubChem CID 104948818) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol
PubChem CID104948818
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol
SMILESCCCCCC1(C)C[C@H](O)c2ccc(OC)cc2O1
InChIInChI=1S/C16H24O3/c1-4-5-6-9-16(2)11-14(17)13-8-7-12(18-3)10-15(13)19-16/h7-8,10,14,17H,4-6,9,11H2,1-3H3/t14-,16?/m0/s1
InChIKeyIBHRUFHOZGMTJR-LBAUFKAWSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-7-methoxy-2-methyl-2-(3-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104948574
7-methoxy-2-methyl-2-(4,4,4-trifluorobutyl)-3,4-dihydrochromen-4-ol
CID 114714275
(4R)-2-heptyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104944785
(4R)-2-hexyl-6-methoxy-2-methyl-3,4-dihydrochromen-4-amine
CID 104946989
(4R)-6-methoxy-2-methyl-2-(3-methylbutyl)-3,4-dihydrochromen-4-ol
CID 104951004
(4S)-2-hexyl-2,6-dimethyl-3,4-dihydrochromen-4-ol
CID 104950632
6-methoxy-2-(2-methoxyethyl)-2-methyl-3,4-dihydrochromen-4-ol
CID 114715309
6-chloro-2-hexyl-2-methyl-3,4-dihydrochromen-4-ol
CID 114714538
(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949004
(4S)-2-cyclopropyl-7-methoxy-2-methyl-3,4-dihydrochromen-4-ol
CID 104948836
2-butyl-2-ethyl-6-methoxy-3,4-dihydrochromen-4-ol
CID 114715453
(4S)-1'-ethyl-7-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104948800

Frequently Asked Questions

What is the IUPAC name of (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol (CID 104948818) is (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol is CCCCCC1(C)C[C@H](O)c2ccc(OC)cc2O1.
What is the InChIKey of (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol?
The InChIKey is IBHRUFHOZGMTJR-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-5-6-9-16(2)11-14(17)13-8-7-12(18-3)10-15(13)19-16/h7-8,10,14,17H,4-6,9,11H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol?
(4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol has a molecular weight of 264.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-methoxy-2-methyl-2-pentyl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 104948818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).