(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

C26H30O5 — CID 42607826

IUPAC(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17-,25+/m1/s1
InChIKeyVRMRECOMNBQHJO-NSYGIPOTSA-N
MW422.52 g/mol
LogP5.90
Rot. Bonds7

About (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one (PubChem CID 42607826) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
PubChem CID42607826
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILESC=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O
InChIInChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17-,25+/m1/s1
InChIKeyVRMRECOMNBQHJO-NSYGIPOTSA-N
XLogP5.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.90
H-Bond Donors ≤ 52
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 (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one (CID 42607826) is (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one is C=C(C)[C@H](CC=C(C)C)Cc1c(O)ccc2c1O[C@H](c1ccc(O)cc1OC)CC2=O.
What is the InChIKey of (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one?
The InChIKey is VRMRECOMNBQHJO-NSYGIPOTSA-N. The full InChI is InChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17-,25+/m1/s1.
What are the key properties of (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one?
(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one has a molecular weight of 422.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 42607826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).