7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

C30H44O4 — CID 73067936

IUPAC7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCC(C=CC(=O)C(C)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(O)CCC21C)=CC=CC(C)(C)O
InChIInChI=1S/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3
InChIKeyBTJFRFDIAUJHFQ-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.89
Rot. Bonds5

About 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one

7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (PubChem CID 73067936) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
PubChem CID73067936
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
SMILESCC(C=CC(=O)C(C)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(O)CCC21C)=CC=CC(C)(C)O
InChIInChI=1S/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3
InChIKeyBTJFRFDIAUJHFQ-UHFFFAOYSA-N
XLogP5.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-6-(hydroxymethyl)-3a,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 74392977
(3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 162819089
(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E,9R)-9,10-dihydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 162819091
(2Z,4E,6E,8E,10E)-10-[(3aS,5aR,7S,9aR,9bS)-7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 162886151
10-(7-acetyloxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene)-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 73119477
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3a,6,9a-trimethyl-2-oxo-3-[(E)-5-oxopent-3-en-2-ylidene]-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 10384801
[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
CID 44575709
[(3E,3aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate
CID 101151115
(2Z,4E,6E,8E,10Z)-10-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid
CID 44566892
(3Z,3aS,5aR,6R,7S,9aR,9bS)-7-acetyloxy-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 163007809
methyl (3E,3aS,5aR,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5Z,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 162862179
7-acetyloxy-3a,6,9a-trimethyl-3-(6-methyl-7-oxohepta-3,5-dien-2-ylidene)-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 163090250

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The IUPAC name of 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one (CID 73067936) is 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one.
What is the SMILES notation for 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The canonical SMILES for 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is CC(C=CC(=O)C(C)=C1C(=O)CC2C1(C)CCC1C(C)(C)C(O)CCC21C)=CC=CC(C)(C)O.
What is the InChIKey of 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
The InChIKey is BTJFRFDIAUJHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3.
What are the key properties of 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one?
7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one has a molecular weight of 468.68 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(10-hydroxy-6,10-dimethyl-3-oxoundeca-4,6,8-trien-2-ylidene)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one is sourced from PubChem (CID 73067936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).