(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol

C17H26O3 — CID 42605288

IUPAC(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCCCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2CO1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-13-9-14-12(2)16(18)10-17(19)15(14)11-20-13/h10,13,18-19H,3-9,11H2,1-2H3/t13-/m1/s1
InChIKeyCHHKGJIZUJUBDN-CYBMUJFWSA-N
MW278.39 g/mol
LogP4.21
Rot. Bonds6

About (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol

(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol (PubChem CID 42605288) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol.

Molecular Properties

Compound Name(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol
PubChem CID42605288
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol
SMILESCCCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2CO1
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-13-9-14-12(2)16(18)10-17(19)15(14)11-20-13/h10,13,18-19H,3-9,11H2,1-2H3/t13-/m1/s1
InChIKeyCHHKGJIZUJUBDN-CYBMUJFWSA-N
XLogP4.21
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
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)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol?
The IUPAC name of (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol (CID 42605288) is (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol.
What is the SMILES notation for (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol?
The canonical SMILES for (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol is CCCCCCC[C@@H]1Cc2c(C)c(O)cc(O)c2CO1.
What is the InChIKey of (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol?
The InChIKey is CHHKGJIZUJUBDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-8-13-9-14-12(2)16(18)10-17(19)15(14)11-20-13/h10,13,18-19H,3-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol?
(3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol has a molecular weight of 278.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-heptyl-5-methyl-3,4-dihydro-1H-isochromene-6,8-diol is sourced from PubChem (CID 42605288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).