3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C31H46O5 — CID 155513354

IUPAC3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C2O)C1
InChIInChI=1S/C31H46O5/c1-18(2)10-14-31(15-11-19(3)4)28(34)25(23-17-22(21(7)8)12-13-30(23,9)36)27(33)26(29(31)35)24(32)16-20(5)6/h10-11,20,22-23,33-34,36H,7,12-17H2,1-6,8-9H3/t22-,23+,30+/m1/s1
InChIKeyXKDBBWBWCCXIPY-HFZPWKHCSA-N
MW498.70 g/mol
LogP7.25
Rot. Bonds9

About 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 155513354) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID155513354
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESC=C(C)[C@@H]1CC[C@](C)(O)[C@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C2O)C1
InChIInChI=1S/C31H46O5/c1-18(2)10-14-31(15-11-19(3)4)28(34)25(23-17-22(21(7)8)12-13-30(23,9)36)27(33)26(29(31)35)24(32)16-20(5)6/h10-11,20,22-23,33-34,36H,7,12-17H2,1-6,8-9H3/t22-,23+,30+/m1/s1
InChIKeyXKDBBWBWCCXIPY-HFZPWKHCSA-N
XLogP7.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 155513354) is 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is C=C(C)[C@@H]1CC[C@](C)(O)[C@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C2O)C1.
What is the InChIKey of 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is XKDBBWBWCCXIPY-HFZPWKHCSA-N. The full InChI is InChI=1S/C31H46O5/c1-18(2)10-14-31(15-11-19(3)4)28(34)25(23-17-22(21(7)8)12-13-30(23,9)36)27(33)26(29(31)35)24(32)16-20(5)6/h10-11,20,22-23,33-34,36H,7,12-17H2,1-6,8-9H3/t22-,23+,30+/m1/s1.
What are the key properties of 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 498.70 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155513354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).