(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol

C29H34O5 — CID 102251663

IUPAC(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(-c3cc4ccc(O)cc4o3)c(CC=C(C)C)c(O)c2C[C@@H]1O
InChIInChI=1S/C29H34O5/c1-17(2)7-6-12-29(5)27(31)16-23-26(34-29)15-22(21(28(23)32)11-8-18(3)4)25-13-19-9-10-20(30)14-24(19)33-25/h7-10,13-15,27,30-32H,6,11-12,16H2,1-5H3/t27-,29+/m0/s1
InChIKeyOMSUDBWEKXBBSL-LMSSTIIKSA-N
MW462.59 g/mol
LogP6.82
Rot. Bonds6

About (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol

(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol (PubChem CID 102251663) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol.

Molecular Properties

Compound Name(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol
PubChem CID102251663
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol
SMILESCC(C)=CCC[C@@]1(C)Oc2cc(-c3cc4ccc(O)cc4o3)c(CC=C(C)C)c(O)c2C[C@@H]1O
InChIInChI=1S/C29H34O5/c1-17(2)7-6-12-29(5)27(31)16-23-26(34-29)15-22(21(28(23)32)11-8-18(3)4)25-13-19-9-10-20(30)14-24(19)33-25/h7-10,13-15,27,30-32H,6,11-12,16H2,1-5H3/t27-,29+/m0/s1
InChIKeyOMSUDBWEKXBBSL-LMSSTIIKSA-N
XLogP6.82
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol?
The IUPAC name of (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol (CID 102251663) is (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol.
What is the SMILES notation for (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol?
The canonical SMILES for (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol is CC(C)=CCC[C@@]1(C)Oc2cc(-c3cc4ccc(O)cc4o3)c(CC=C(C)C)c(O)c2C[C@@H]1O.
What is the InChIKey of (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol?
The InChIKey is OMSUDBWEKXBBSL-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H34O5/c1-17(2)7-6-12-29(5)27(31)16-23-26(34-29)15-22(21(28(23)32)11-8-18(3)4)25-13-19-9-10-20(30)14-24(19)33-25/h7-10,13-15,27,30-32H,6,11-12,16H2,1-5H3/t27-,29+/m0/s1.
What are the key properties of (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol?
(2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol has a molecular weight of 462.59 g/mol, XLogP of 6.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-(6-hydroxy-1-benzofuran-2-yl)-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-3,5-diol is sourced from PubChem (CID 102251663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).