(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C30H42O7 — CID 163095022

IUPAC(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@H]1[C@H](O)[C@@H](CC=C(C)C)[C@H](O)[C@H]2C(=O)[C@H](O)[C@@H](c3ccc(O)cc3O)O[C@@H]12
InChIInChI=1S/C30H42O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,21-22,24-26,28-34,36H,5,9,11,13H2,1-4,6H3/t18-,21+,22+,24-,25+,26-,28-,29-,30+/m0/s1
InChIKeyAUHQSSGZAWZOQC-QRJWZMRNSA-N
MW514.66 g/mol
LogP4.35
Rot. Bonds8

About (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 163095022) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID163095022
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@H]1[C@H](O)[C@@H](CC=C(C)C)[C@H](O)[C@H]2C(=O)[C@H](O)[C@@H](c3ccc(O)cc3O)O[C@@H]12
InChIInChI=1S/C30H42O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,21-22,24-26,28-34,36H,5,9,11,13H2,1-4,6H3/t18-,21+,22+,24-,25+,26-,28-,29-,30+/m0/s1
InChIKeyAUHQSSGZAWZOQC-QRJWZMRNSA-N
XLogP4.35
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 163095022) is (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is C=C(C)[C@@H](CC=C(C)C)C[C@@H]1[C@H](O)[C@@H](CC=C(C)C)[C@H](O)[C@H]2C(=O)[C@H](O)[C@@H](c3ccc(O)cc3O)O[C@@H]12.
What is the InChIKey of (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is AUHQSSGZAWZOQC-QRJWZMRNSA-N. The full InChI is InChI=1S/C30H42O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,21-22,24-26,28-34,36H,5,9,11,13H2,1-4,6H3/t18-,21+,22+,24-,25+,26-,28-,29-,30+/m0/s1.
What are the key properties of (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
(2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 514.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,5S,6R,7R,8R,8aS)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 163095022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).