(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

C33H42O5 — CID 163058943

IUPAC(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
SMILESCC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O
InChIInChI=1S/C33H42O5/c1-21(2)13-14-25-19-31(17-15-22(3)4)28(35)26(27(34)24-11-9-8-10-12-24)29(36)32(18-16-23(5)6)20-30(25,7)38-33(31,32)37/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/t25-,30-,31-,32+,33-/m1/s1
InChIKeyZMDQKBXRAVFXOB-PCUCPDPFSA-N
MW518.69 g/mol
LogP7.04
Rot. Bonds7

About (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

(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 (PubChem CID 163058943) has the molecular formula C33H42O5 and a molecular weight of 518.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163058943
Molecular FormulaC33H42O5
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name(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
SMILESCC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O
InChIInChI=1S/C33H42O5/c1-21(2)13-14-25-19-31(17-15-22(3)4)28(35)26(27(34)24-11-9-8-10-12-24)29(36)32(18-16-23(5)6)20-30(25,7)38-33(31,32)37/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/t25-,30-,31-,32+,33-/m1/s1
InChIKeyZMDQKBXRAVFXOB-PCUCPDPFSA-N
XLogP7.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (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 with MolForge

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Related Compounds

(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
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
4-hydroxy-8-[hydroxy(phenyl)methylidene]-4-methyl-1,3,6-tris(3-methylbut-2-enyl)bicyclo[4.3.1]decane-7,10-dione
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(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
CID 177452391
(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
(1R,5S,7S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6,6-dimethyl-1,5-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102283767
(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,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
(1R,3E,5S,6S,7R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 46184317
1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
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(1S,5R,7R)-3-benzoyl-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 91898908

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)C(=C(O)c3ccccc3)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)O[C@@]32O.
What is the InChIKey of (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?
The InChIKey is ZMDQKBXRAVFXOB-PCUCPDPFSA-N. The full InChI is InChI=1S/C33H42O5/c1-21(2)13-14-25-19-31(17-15-22(3)4)28(35)26(27(34)24-11-9-8-10-12-24)29(36)32(18-16-23(5)6)20-30(25,7)38-33(31,32)37/h8-13,15-16,25,34,37H,14,17-20H2,1-7H3/t25-,30-,31-,32+,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.69 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163058943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).