(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

C30H40O5 — CID 163164881

IUPAC(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
SMILESCC1=CC[C@H](/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C30H40O5/c1-16-8-9-19(20(26(16)33)14-17(2)27(34)35)18(3)25-21(31)15-23-29(6)13-11-24(32)28(4,5)22(29)10-12-30(23,25)7/h8,14,19-20,22-23H,9-13,15H2,1-7H3,(H,34,35)/b17-14+,25-18+/t19-,20-,22+,23+,29+,30+/m1/s1
InChIKeySIRSSACTTVHOCY-ZLJLPPIFSA-N
MW480.65 g/mol
LogP5.89
Rot. Bonds3

About (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

(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 (PubChem CID 163164881) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163164881
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name(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
SMILESCC1=CC[C@H](/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C30H40O5/c1-16-8-9-19(20(26(16)33)14-17(2)27(34)35)18(3)25-21(31)15-23-29(6)13-11-24(32)28(4,5)22(29)10-12-30(23,25)7/h8,14,19-20,22-23H,9-13,15H2,1-7H3,(H,34,35)/b17-14+,25-18+/t19-,20-,22+,23+,29+,30+/m1/s1
InChIKeySIRSSACTTVHOCY-ZLJLPPIFSA-N
XLogP5.89
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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
(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
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
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
(2E,5R)-5-hydroxy-2-methyl-4-methylidene-6-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hepta-2,6-dienoic acid
CID 163044551
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
(6aS,11aS,11bS)-7,9-dihydroxy-4,4,6a,11b-tetramethyl-2,4a,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-3-one
CID 122432095

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC[C@H](/C(C)=C2\C(=O)C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)[C@@H](/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (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?
The InChIKey is SIRSSACTTVHOCY-ZLJLPPIFSA-N. The full InChI is InChI=1S/C30H40O5/c1-16-8-9-19(20(26(16)33)14-17(2)27(34)35)18(3)25-21(31)15-23-29(6)13-11-24(32)28(4,5)22(29)10-12-30(23,25)7/h8,14,19-20,22-23H,9-13,15H2,1-7H3,(H,34,35)/b17-14+,25-18+/t19-,20-,22+,23+,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.65 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163164881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).