(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione

C33H42O4 — CID 71449319

IUPAC(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione
SMILESC=C(C)CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)C2(O)C(=C(O)c1ccccc1)C3=O
InChIInChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-12,15-16,25,34,37H,1,13-14,17-20H2,2-7H3/t25-,30-,31-,32+,33?/m1/s1
InChIKeyKZQHDFRQPFUKHN-SVOMQGKUSA-N
MW502.70 g/mol
LogP7.31
Rot. Bonds8

About (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione

(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione (PubChem CID 71449319) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione.

Molecular Properties

Compound Name(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione
PubChem CID71449319
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione
SMILESC=C(C)CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)C2(O)C(=C(O)c1ccccc1)C3=O
InChIInChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-12,15-16,25,34,37H,1,13-14,17-20H2,2-7H3/t25-,30-,31-,32+,33?/m1/s1
InChIKeyKZQHDFRQPFUKHN-SVOMQGKUSA-N
XLogP7.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione?
The IUPAC name of (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione (CID 71449319) is (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione.
What is the SMILES notation for (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione?
The canonical SMILES for (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione is C=C(C)CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)C2(O)C(=C(O)c1ccccc1)C3=O.
What is the InChIKey of (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione?
The InChIKey is KZQHDFRQPFUKHN-SVOMQGKUSA-N. The full InChI is InChI=1S/C33H42O4/c1-21(2)13-14-25-19-32(18-16-23(5)6)29(36)31(17-15-22(3)4)20-30(25,7)33(32,37)26(28(31)35)27(34)24-11-9-8-10-12-24/h8-12,15-16,25,34,37H,1,13-14,17-20H2,2-7H3/t25-,30-,31-,32+,33?/m1/s1.
What are the key properties of (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione?
(1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione has a molecular weight of 502.70 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6R)-7-hydroxy-8-[hydroxy(phenyl)methylidene]-6-methyl-1,3-bis(3-methylbut-2-enyl)-5-(3-methylbut-3-enyl)tricyclo[4.3.1.03,7]decane-2,9-dione is sourced from PubChem (CID 71449319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).