(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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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).