(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

C37H50O7 — CID 156632518

IUPAC(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESC/C(O)=C1\C(O)=CC(=O)C(/C=C/C(C)C)(/C=C/C(C)C)C1C(=O)C1/C(=C(/C)O)C(O)=CC(=O)C1(/C=C/C(C)C)/C=C/C(C)C
InChIInChI=1S/C37H50O7/c1-21(2)11-15-36(16-12-22(3)4)29(42)19-27(40)31(25(9)38)33(36)35(44)34-32(26(10)39)28(41)20-30(43)37(34,17-13-23(5)6)18-14-24(7)8/h11-24,33-34,38-41H,1-10H3/b15-11+,16-12+,17-13+,18-14+,31-25-,32-26-
InChIKeyINGSMXHGEWHILP-OBZRKHGISA-N
MW606.80 g/mol
LogP8.32
Rot. Bonds10

About (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one

(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (PubChem CID 156632518) has the molecular formula C37H50O7 and a molecular weight of 606.80 g/mol. Its IUPAC name is (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
PubChem CID156632518
Molecular FormulaC37H50O7
Molecular Weight606.80 g/mol
Exact Mass606.36
IUPAC Name(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
SMILESC/C(O)=C1\C(O)=CC(=O)C(/C=C/C(C)C)(/C=C/C(C)C)C1C(=O)C1/C(=C(/C)O)C(O)=CC(=O)C1(/C=C/C(C)C)/C=C/C(C)C
InChIInChI=1S/C37H50O7/c1-21(2)11-15-36(16-12-22(3)4)29(42)19-27(40)31(25(9)38)33(36)35(44)34-32(26(10)39)28(41)20-30(43)37(34,17-13-23(5)6)18-14-24(7)8/h11-24,33-34,38-41H,1-10H3/b15-11+,16-12+,17-13+,18-14+,31-25-,32-26-
InChIKeyINGSMXHGEWHILP-OBZRKHGISA-N
XLogP8.32
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one (CID 156632518) is (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is C/C(O)=C1\C(O)=CC(=O)C(/C=C/C(C)C)(/C=C/C(C)C)C1C(=O)C1/C(=C(/C)O)C(O)=CC(=O)C1(/C=C/C(C)C)/C=C/C(C)C.
What is the InChIKey of (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is INGSMXHGEWHILP-OBZRKHGISA-N. The full InChI is InChI=1S/C37H50O7/c1-21(2)11-15-36(16-12-22(3)4)29(42)19-27(40)31(25(9)38)33(36)35(44)34-32(26(10)39)28(41)20-30(43)37(34,17-13-23(5)6)18-14-24(7)8/h11-24,33-34,38-41H,1-10H3/b15-11+,16-12+,17-13+,18-14+,31-25-,32-26-.
What are the key properties of (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one?
(4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 606.80 g/mol, XLogP of 8.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-hydroxy-4-(1-hydroxyethylidene)-5-[(2E)-3-hydroxy-2-(1-hydroxyethylidene)-6,6-bis[(E)-3-methylbut-1-enyl]-5-oxocyclohex-3-ene-1-carbonyl]-6,6-bis[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 156632518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).