(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C38H50O6 — CID 5352090

IUPAC(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31+/t28-,36+,37-,38+/m0/s1
InChIKeySHBMQWRFQJLYJU-UGUZKGPTSA-N
MW602.81 g/mol
LogP8.90
Rot. Bonds10

About (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 5352090) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

Compound Name(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
PubChem CID5352090
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O
InChIInChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31+/t28-,36+,37-,38+/m0/s1
InChIKeySHBMQWRFQJLYJU-UGUZKGPTSA-N
XLogP8.90
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The IUPAC name of (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 5352090) is (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.
What is the SMILES notation for (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The canonical SMILES for (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O.
What is the InChIKey of (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
The InChIKey is SHBMQWRFQJLYJU-UGUZKGPTSA-N. The full InChI is InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31+/t28-,36+,37-,38+/m0/s1.
What are the key properties of (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?
(1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 602.81 g/mol, XLogP of 8.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 5352090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).