(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

C38H50O7 — CID 163047352

About (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione

(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (PubChem CID 163047352) has the molecular formula C38H50O7 and a molecular weight of 618.81 g/mol. Its IUPAC name is (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

Molecular Properties

• Compound Name: (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• PubChem CID: 163047352
• Molecular Formula: C38H50O7
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.36
• IUPAC Name: (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES: C=C(C)C(C[C@H](O)C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O
• InChI: InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29+,37-,38+/m1/s1
• InChIKey: ISSDTQKSAPGZMB-OVGZQZJUSA-N
• XLogP: 7.73
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The IUPAC name of (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione (CID 163047352) is (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione.

What is the SMILES notation for (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The canonical SMILES for (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is C=C(C)C(C[C@H](O)C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(=C(O)c3ccc(O)c(O)c3)C1=O)C2=O.

What is the InChIKey of (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

The InChIKey is ISSDTQKSAPGZMB-OVGZQZJUSA-N. The full InChI is InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-42H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29+,37-,38+/m1/s1.

What are the key properties of (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione?

(1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione has a molecular weight of 618.81 g/mol, XLogP of 7.73, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-1-[(4S)-4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione is sourced from PubChem (CID 163047352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).