(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione

C33H42O6 — CID 54672448

IUPAC(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(\O)c2ccccc2)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O
InChIInChI=1S/C33H42O6/c1-20(2)12-16-32(17-13-21(3)4)27(35)25(26(34)22-10-8-7-9-11-22)28(36)33(29(32)37)18-24-23(31(6,39)19-33)14-15-30(24,5)38/h7-13,23-24,34,38-39H,14-19H2,1-6H3/b26-25+/t23-,24+,30-,31-,33+/m1/s1
InChIKeyLQDZJHJZMBQBAM-PCRDWIOKSA-N
MW534.69 g/mol
LogP5.68
Rot. Bonds5

About (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione

(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione (PubChem CID 54672448) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione.

Molecular Properties

Compound Name(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione
PubChem CID54672448
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione
SMILESCC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(\O)c2ccccc2)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O
InChIInChI=1S/C33H42O6/c1-20(2)12-16-32(17-13-21(3)4)27(35)25(26(34)22-10-8-7-9-11-22)28(36)33(29(32)37)18-24-23(31(6,39)19-33)14-15-30(24,5)38/h7-13,23-24,34,38-39H,14-19H2,1-6H3/b26-25+/t23-,24+,30-,31-,33+/m1/s1
InChIKeyLQDZJHJZMBQBAM-PCRDWIOKSA-N
XLogP5.68
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
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'}

Analyze (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione with MolForge

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Related Compounds

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CID 162928854
(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 14502638
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
CID 163192559
(1R,2R,4R,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione
CID 163058943
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
CID 171714006
(1R,3R,6S,8S,10S,12Z)-6-(2-hydroperoxypropan-2-yl)-12-[hydroxy(phenyl)methylidene]-3-methyl-1,10-bis(3-methylbut-2-enyl)-4,5-dioxatricyclo[8.3.1.03,8]tetradecane-11,13,14-trione
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CID 102524374
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(1R,5R,7S)-3-benzoyl-6,6-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91935762

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione?
The IUPAC name of (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione (CID 54672448) is (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione.
What is the SMILES notation for (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione?
The canonical SMILES for (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione is CC(C)=CCC1(CC=C(C)C)C(=O)/C(=C(\O)c2ccccc2)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O.
What is the InChIKey of (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione?
The InChIKey is LQDZJHJZMBQBAM-PCRDWIOKSA-N. The full InChI is InChI=1S/C33H42O6/c1-20(2)12-16-32(17-13-21(3)4)27(35)25(26(34)22-10-8-7-9-11-22)28(36)33(29(32)37)18-24-23(31(6,39)19-33)14-15-30(24,5)38/h7-13,23-24,34,38-39H,14-19H2,1-6H3/b26-25+/t23-,24+,30-,31-,33+/m1/s1.
What are the key properties of (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione?
(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione has a molecular weight of 534.69 g/mol, XLogP of 5.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione is sourced from PubChem (CID 54672448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).