(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

C25H28O6 — CID 162920115

IUPAC(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CC[C@H]1Cc2c(cc(O)c3c2O[C@@H](c2c(O)cccc2O)CC3=O)OC1(C)C
InChIInChI=1S/C25H28O6/c1-13(2)8-9-14-10-15-20(31-25(14,3)4)11-18(28)23-19(29)12-21(30-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-28H,9-10,12H2,1-4H3/t14-,21+/m0/s1
InChIKeyVFMQTYFXQGAJKJ-LHSJRXKWSA-N
MW424.49 g/mol
LogP5.20
Rot. Bonds3

About (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (PubChem CID 162920115) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID162920115
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CC[C@H]1Cc2c(cc(O)c3c2O[C@@H](c2c(O)cccc2O)CC3=O)OC1(C)C
InChIInChI=1S/C25H28O6/c1-13(2)8-9-14-10-15-20(31-25(14,3)4)11-18(28)23-19(29)12-21(30-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-28H,9-10,12H2,1-4H3/t14-,21+/m0/s1
InChIKeyVFMQTYFXQGAJKJ-LHSJRXKWSA-N
XLogP5.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 42608052
5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 15719490
(8S)-8-(2,6-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163005115
(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 42608049
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 139750919
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 42608002
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 12049757
(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162919555
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(2R)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 26250142

Frequently Asked Questions

What is the IUPAC name of (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The IUPAC name of (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (CID 162920115) is (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is CC(C)=CC[C@H]1Cc2c(cc(O)c3c2O[C@@H](c2c(O)cccc2O)CC3=O)OC1(C)C.
What is the InChIKey of (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The InChIKey is VFMQTYFXQGAJKJ-LHSJRXKWSA-N. The full InChI is InChI=1S/C25H28O6/c1-13(2)8-9-14-10-15-20(31-25(14,3)4)11-18(28)23-19(29)12-21(30-24(15)23)22-16(26)6-5-7-17(22)27/h5-8,11,14,21,26-28H,9-10,12H2,1-4H3/t14-,21+/m0/s1.
What are the key properties of (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 162920115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).