(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol

C21H34O3 — CID 163072146

IUPAC(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol
SMILESCCCCCCCCCCC[C@@H]1Cc2cc(OC)cc(O)c2CO1
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-18-13-17-14-19(23-2)15-21(22)20(17)16-24-18/h14-15,18,22H,3-13,16H2,1-2H3/t18-/m1/s1
InChIKeyKQBASRSRJMDOBH-GOSISDBHSA-N
MW334.50 g/mol
LogP5.76
Rot. Bonds11

About (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol

(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol (PubChem CID 163072146) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol.

Molecular Properties

Compound Name(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol
PubChem CID163072146
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol
SMILESCCCCCCCCCCC[C@@H]1Cc2cc(OC)cc(O)c2CO1
InChIInChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-18-13-17-14-19(23-2)15-21(22)20(17)16-24-18/h14-15,18,22H,3-13,16H2,1-2H3/t18-/m1/s1
InChIKeyKQBASRSRJMDOBH-GOSISDBHSA-N
XLogP5.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.76
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

(2R)-5,7-dimethoxy-2-pentyl-2,3-dihydro-1-benzofuran
CID 131847505
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
(2R)-5-ethyl-2-heptadecyl-3,6-dihydro-2H-pyran-4-ol
CID 151919481
5-hexyl-4-methoxy-2-undecyl-3,6-dihydro-2H-pyran
CID 152532677
4,5-dimethyl-2-pentyl-3,6-dihydro-2H-pyran
CID 69342031
2-ethynyl-5-methoxyphenol;nonylcyclopropane
CID 87439549
3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 163058501
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
(4R)-2-heptyl-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104950983
2-hexyl-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715401
(4R)-2-heptyl-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104948552
2-[2-(4-methoxyphenyl)ethyl]-5-pentyl-1,4-dioxane
CID 57282111

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol?
The IUPAC name of (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol (CID 163072146) is (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol.
What is the SMILES notation for (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol?
The canonical SMILES for (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol is CCCCCCCCCCC[C@@H]1Cc2cc(OC)cc(O)c2CO1.
What is the InChIKey of (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol?
The InChIKey is KQBASRSRJMDOBH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-18-13-17-14-19(23-2)15-21(22)20(17)16-24-18/h14-15,18,22H,3-13,16H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol?
(3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol has a molecular weight of 334.50 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-3-undecyl-3,4-dihydro-1H-isochromen-8-ol is sourced from PubChem (CID 163072146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).