(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one

C18H24O4 — CID 163086072

IUPAC(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
SMILESCC=CCC[C@@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O4/c1-3-5-7-8-12-10-14-13(9-6-4-2)15(19)11-16(20)17(14)18(21)22-12/h3,5,11-12,19-20H,4,6-10H2,1-2H3/t12-/m1/s1
InChIKeySGAUHXBNICHBCR-GFCCVEGCSA-N
MW304.39 g/mol
LogP3.88
Rot. Bonds6

About (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one

(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one (PubChem CID 163086072) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
PubChem CID163086072
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one
SMILESCC=CCC[C@@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H24O4/c1-3-5-7-8-12-10-14-13(9-6-4-2)15(19)11-16(20)17(14)18(21)22-12/h3,5,11-12,19-20H,4,6-10H2,1-2H3/t12-/m1/s1
InChIKeySGAUHXBNICHBCR-GFCCVEGCSA-N
XLogP3.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one (CID 163086072) is (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one is CC=CCC[C@@H]1Cc2c(CCCC)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one?
The InChIKey is SGAUHXBNICHBCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24O4/c1-3-5-7-8-12-10-14-13(9-6-4-2)15(19)11-16(20)17(14)18(21)22-12/h3,5,11-12,19-20H,4,6-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one?
(3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one has a molecular weight of 304.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-butyl-6,8-dihydroxy-3-pent-3-enyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163086072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).