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

C41H56O6 — CID 71740587

IUPAC(1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O
InChIInChI=1S/C41H56O6/c1-11-23-47-33-17-15-30(24-32(33)42)35(43)34-36(44)40(21-18-28(6)7)25-31(16-14-27(4)5)39(10,20-12-13-26(2)3)41(37(34)45,38(40)46)22-19-29(8)9/h13-15,17-19,24,31,42-43H,11-12,16,20-23,25H2,1-10H3/b35-34+/t31-,39+,40-,41+/m0/s1
InChIKeyABIULAAJVBXHDA-WTKQHTBPSA-N
MW644.89 g/mol
LogP9.99
Rot. Bonds13

About (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 71740587) has the molecular formula C41H56O6 and a molecular weight of 644.89 g/mol. Its IUPAC name is (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 CID71740587
Molecular FormulaC41H56O6
Molecular Weight644.89 g/mol
Exact Mass644.41
IUPAC Name(1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O
InChIInChI=1S/C41H56O6/c1-11-23-47-33-17-15-30(24-32(33)42)35(43)34-36(44)40(21-18-28(6)7)25-31(16-14-27(4)5)39(10,20-12-13-26(2)3)41(37(34)45,38(40)46)22-19-29(8)9/h13-15,17-19,24,31,42-43H,11-12,16,20-23,25H2,1-10H3/b35-34+/t31-,39+,40-,41+/m0/s1
InChIKeyABIULAAJVBXHDA-WTKQHTBPSA-N
XLogP9.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 71740587) is (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 CCCOc1ccc(/C(O)=C2/C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1O.
What is the InChIKey of (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 ABIULAAJVBXHDA-WTKQHTBPSA-N. The full InChI is InChI=1S/C41H56O6/c1-11-23-47-33-17-15-30(24-32(33)42)35(43)34-36(44)40(21-18-28(6)7)25-31(16-14-27(4)5)39(10,20-12-13-26(2)3)41(37(34)45,38(40)46)22-19-29(8)9/h13-15,17-19,24,31,42-43H,11-12,16,20-23,25H2,1-10H3/b35-34+/t31-,39+,40-,41+/m0/s1.
What are the key properties of (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 644.89 g/mol, XLogP of 9.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,6R,7S)-3-[hydroxy-(3-hydroxy-4-propoxyphenyl)methylidene]-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 71740587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).