methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate

C17H26O4 — CID 10108506

IUPACmethyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCCCC[C@]12CC[C@@H](OC)[C@H]1CC(C(=O)OC)C2=O
InChIInChI=1S/C17H26O4/c1-4-5-6-7-9-17-10-8-14(20-2)13(17)11-12(15(17)18)16(19)21-3/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14-,17+/m1/s1
InChIKeyOBQWSFSBEVIJRE-XMTFAYGESA-N
MW294.39 g/mol
LogP2.91
Rot. Bonds7

About methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate

methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 10108506) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID10108506
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCCCC[C@]12CC[C@@H](OC)[C@H]1CC(C(=O)OC)C2=O
InChIInChI=1S/C17H26O4/c1-4-5-6-7-9-17-10-8-14(20-2)13(17)11-12(15(17)18)16(19)21-3/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14-,17+/m1/s1
InChIKeyOBQWSFSBEVIJRE-XMTFAYGESA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] 2-methylpropanoate
CID 101856397
[(1R,5R,6S,8R,9R,11R)-9-acetyloxy-5,7,7,11-tetramethyl-4-oxo-6-tricyclo[6.3.0.01,5]undec-2-enyl] propanoate
CID 163048483
Methyl (3R,4S)-3-t-butoxy-1-isobutyryl-4-vinylcyclopentane-1-carboxylate
CID 74765965
Methyl (3R,4S)-3-t-butoxy-1-pentanoyl-4-vinylcyclopentane-1-carboxylate
CID 74765979
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10427248
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10847540
methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
CID 11208195
methyl (1'R,3'R,3'aS,6'aR)-1'-but-2-ynyl-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 11485630
methyl (1'R,3'R,3'aS,6'aR)-5,5-dimethyl-2'-oxo-1',3'-bis(prop-2-enyl)spiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 12157726
(3aS,4R,6aR)-4-methoxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047118
methyl (1'S,3'S,3'aR,6'aS)-3'-but-3-enyl-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131128

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 10108506) is methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is C=CCCCC[C@]12CC[C@@H](OC)[C@H]1CC(C(=O)OC)C2=O.
What is the InChIKey of methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is OBQWSFSBEVIJRE-XMTFAYGESA-N. The full InChI is InChI=1S/C17H26O4/c1-4-5-6-7-9-17-10-8-14(20-2)13(17)11-12(15(17)18)16(19)21-3/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14-,17+/m1/s1.
What are the key properties of methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 10108506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).