methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate

C23H32O6 — CID 10811213

IUPACmethyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C3CC(=O)/C(=C(\C)C=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H32O6/c1-13(12-24)19-15(26)11-17-21(3)10-8-18(29-14(2)25)23(5,20(27)28-6)16(21)7-9-22(17,19)4/h12,16-18H,7-11H2,1-6H3/b19-13-/t16-,17?,18-,21+,22+,23-/m1/s1
InChIKeyZQGPUDHBVNDQKG-AUPWZCDTSA-N
MW404.50 g/mol
LogP3.42
Rot. Bonds3

About methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate

methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate (PubChem CID 10811213) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
PubChem CID10811213
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namemethyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C3CC(=O)/C(=C(\C)C=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C23H32O6/c1-13(12-24)19-15(26)11-17-21(3)10-8-18(29-14(2)25)23(5,20(27)28-6)16(21)7-9-22(17,19)4/h12,16-18H,7-11H2,1-6H3/b19-13-/t16-,17?,18-,21+,22+,23-/m1/s1
InChIKeyZQGPUDHBVNDQKG-AUPWZCDTSA-N
XLogP3.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate with MolForge

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Related Compounds

methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-3-[(3E,5E)-6-methyl-7-oxohepta-3,5-dien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
CID 10576327
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
(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
[(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
(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
methyl 7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
CID 75028140
(3E,7S)-7-acetyloxy-3-[(3E,5E,7E)-6,10-dimethylundeca-3,5,7,9-tetraen-2-ylidene]-3a,6,9a-trimethyl-2-methylidene-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
CID 163115186
methyl (1R,2S,4aS,8aR)-2-acetyloxy-5-(2-hydroxyethoxy)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 102239128

Frequently Asked Questions

What is the IUPAC name of methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate?
The IUPAC name of methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate (CID 10811213) is methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate.
What is the SMILES notation for methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate?
The canonical SMILES for methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate is COC(=O)[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C3CC(=O)/C(=C(\C)C=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate?
The InChIKey is ZQGPUDHBVNDQKG-AUPWZCDTSA-N. The full InChI is InChI=1S/C23H32O6/c1-13(12-24)19-15(26)11-17-21(3)10-8-18(29-14(2)25)23(5,20(27)28-6)16(21)7-9-22(17,19)4/h12,16-18H,7-11H2,1-6H3/b19-13-/t16-,17?,18-,21+,22+,23-/m1/s1.
What are the key properties of methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate?
methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E,3aS,5aR,6R,7R,9aR)-7-acetyloxy-3a,6,9a-trimethyl-2-oxo-3-(1-oxopropan-2-ylidene)-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate is sourced from PubChem (CID 10811213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).