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

C31H46O5 — CID 155546981

IUPAC3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C1O
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/h10-11,17,20-21,23,33-34,36H,12-16H2,1-9H3/t23-,30-/m0/s1
InChIKeyMNJHIFATSBGZSH-JHOBJCJYSA-N
MW498.70 g/mol
LogP7.25
Rot. Bonds9

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

3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 155546981) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID155546981
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C1O
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/h10-11,17,20-21,23,33-34,36H,12-16H2,1-9H3/t23-,30-/m0/s1
InChIKeyMNJHIFATSBGZSH-JHOBJCJYSA-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,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-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,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 155546981) is 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-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,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-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,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C1O.
What is the InChIKey of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is MNJHIFATSBGZSH-JHOBJCJYSA-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/h10-11,17,20-21,23,33-34,36H,12-16H2,1-9H3/t23-,30-/m0/s1.
What are the key properties of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-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,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155546981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).