3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione

C30H40O5 — CID 163111202

IUPAC3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
SMILESCC1=CC(C(O)C(C)=CC=CC(C)=C2C(=O)CC3C2(C)CCC2C(C)(C)C(=O)CCC23C)OC1=O
InChIInChI=1S/C30H40O5/c1-17(9-8-10-18(2)26(33)21-15-19(3)27(34)35-21)25-20(31)16-23-29(6)14-12-24(32)28(4,5)22(29)11-13-30(23,25)7/h8-10,15,21-23,26,33H,11-14,16H2,1-7H3
InChIKeyMLWMKUDJMDTZBM-UHFFFAOYSA-N
MW480.65 g/mol
LogP5.44
Rot. Bonds4

About 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione

3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione (PubChem CID 163111202) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione.

Molecular Properties

Compound Name3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
PubChem CID163111202
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
SMILESCC1=CC(C(O)C(C)=CC=CC(C)=C2C(=O)CC3C2(C)CCC2C(C)(C)C(=O)CCC23C)OC1=O
InChIInChI=1S/C30H40O5/c1-17(9-8-10-18(2)26(33)21-15-19(3)27(34)35-21)25-20(31)16-23-29(6)14-12-24(32)28(4,5)22(29)11-13-30(23,25)7/h8-10,15,21-23,26,33H,11-14,16H2,1-7H3
InChIKeyMLWMKUDJMDTZBM-UHFFFAOYSA-N
XLogP5.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-3,5-dien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 162937246
(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
(3E,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 163089265
(3Z,3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 44575708
4-(3a,6,6,9a-tetramethyl-2,7-dioxo-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene)pent-2-enoic acid
CID 75231336
(E)-3-[(1R,6S)-6-[(1Z)-1-[(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]ethyl]-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methylprop-2-enoic acid
CID 163164881
(3aS,5aR,9aR,9bS)-3-acetyl-2-hydroxy-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-7-one
CID 146166911
[(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
[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The IUPAC name of 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione (CID 163111202) is 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione.
What is the SMILES notation for 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The canonical SMILES for 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione is CC1=CC(C(O)C(C)=CC=CC(C)=C2C(=O)CC3C2(C)CCC2C(C)(C)C(=O)CCC23C)OC1=O.
What is the InChIKey of 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
The InChIKey is MLWMKUDJMDTZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-17(9-8-10-18(2)26(33)21-15-19(3)27(34)35-21)25-20(31)16-23-29(6)14-12-24(32)28(4,5)22(29)11-13-30(23,25)7/h8-10,15,21-23,26,33H,11-14,16H2,1-7H3.
What are the key properties of 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione?
3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione has a molecular weight of 480.65 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione is sourced from PubChem (CID 163111202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).