(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one

C18H26O4 — CID 11012219

IUPAC(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
SMILESCCCCC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1
InChIInChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyUKZZACSDAMLDLW-CYBMUJFWSA-N
MW306.40 g/mol
LogP4.10
Rot. Bonds7

About (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one

(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one (PubChem CID 11012219) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
PubChem CID11012219
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
SMILESCCCCC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1
InChIInChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyUKZZACSDAMLDLW-CYBMUJFWSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one (CID 11012219) is (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one is CCCCC[C@@H]1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1.
What is the InChIKey of (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one?
The InChIKey is UKZZACSDAMLDLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-7-8-13-10-12-11-15(19)14(9-6-4-2)17(20)16(12)18(21)22-13/h11,13,19-20H,3-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one?
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one has a molecular weight of 306.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 11012219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).