(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C33H42O4 — CID 58114367

IUPAC(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CC=C(C)C)c3O)O2)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H42O4/c1-20(2)10-9-11-22(5)13-16-27-26(17-14-23(6)33(27)36-8)29-19-28(34)31-30(37-29)18-24(7)25(32(31)35)15-12-21(3)4/h10,12-14,17-18,29,35H,9,11,15-16,19H2,1-8H3/b22-13+/t29-/m0/s1
InChIKeyCYJAKKHPSQWLAO-IODSTIJBSA-N
MW502.70 g/mol
LogP8.47
Rot. Bonds9

About (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 58114367) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID58114367
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CC=C(C)C)c3O)O2)c1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C33H42O4/c1-20(2)10-9-11-22(5)13-16-27-26(17-14-23(6)33(27)36-8)29-19-28(34)31-30(37-29)18-24(7)25(32(31)35)15-12-21(3)4/h10,12-14,17-18,29,35H,9,11,15-16,19H2,1-8H3/b22-13+/t29-/m0/s1
InChIKeyCYJAKKHPSQWLAO-IODSTIJBSA-N
XLogP8.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.47
H-Bond Donors ≤ 51
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 (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 58114367) is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CC=C(C)C)c3O)O2)c1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is CYJAKKHPSQWLAO-IODSTIJBSA-N. The full InChI is InChI=1S/C33H42O4/c1-20(2)10-9-11-22(5)13-16-27-26(17-14-23(6)33(27)36-8)29-19-28(34)31-30(37-29)18-24(7)25(32(31)35)15-12-21(3)4/h10,12-14,17-18,29,35H,9,11,15-16,19H2,1-8H3/b22-13+/t29-/m0/s1.
What are the key properties of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 502.70 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58114367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).