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

C18H26O6 — CID 10427248

IUPACmethyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCCCC[C@]12CC[C@H](OC(=O)OC)[C@H]1CC(C(=O)OC)C2=O
InChIInChI=1S/C18H26O6/c1-4-5-6-7-9-18-10-8-14(24-17(21)23-3)13(18)11-12(15(18)19)16(20)22-2/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14+,18+/m1/s1
InChIKeyIMOCJJGMHIGXDI-SLWFBILASA-N
MW338.40 g/mol
LogP3.04
Rot. Bonds7

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

methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (PubChem CID 10427248) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
PubChem CID10427248
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namemethyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
SMILESC=CCCCC[C@]12CC[C@H](OC(=O)OC)[C@H]1CC(C(=O)OC)C2=O
InChIInChI=1S/C18H26O6/c1-4-5-6-7-9-18-10-8-14(24-17(21)23-3)13(18)11-12(15(18)19)16(20)22-2/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14+,18+/m1/s1
InChIKeyIMOCJJGMHIGXDI-SLWFBILASA-N
XLogP3.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4-methylidene-5-oxo-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
CID 14465190
methyl 2-[(1R,3aR,6aS)-1-(methoxymethoxy)-2,2-dimethyl-4,5-dimethylidene-1,3,6,6a-tetrahydropentalen-3a-yl]acetate
CID 14465194
ethyl (2S)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754361
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
prop-2-enyl (3aS,4'R,5'R,6aS)-4',5'-dimethyl-2-oxospiro[1,3,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-carboxylate
CID 11033722
methyl (1'R,2'S,3'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethyl-1'-(2-methylprop-2-enyl)-3'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-carboxylate
CID 11211143
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
ethyl (2R)-2-[(3'aR,6'aR)-2',2'-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,6a-tetrahydro-1H-pentalene]-3'a-yl]pent-4-enoate
CID 24754360
methyl (1'S,3'S,3'aR,6'aS)-1'-(2-chloroprop-2-enyl)-5,5-dimethyl-2'-oxo-3'-prop-2-enylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131127
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,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate (CID 10427248) is methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is C=CCCCC[C@]12CC[C@H](OC(=O)OC)[C@H]1CC(C(=O)OC)C2=O.
What is the InChIKey of methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
The InChIKey is IMOCJJGMHIGXDI-SLWFBILASA-N. The full InChI is InChI=1S/C18H26O6/c1-4-5-6-7-9-18-10-8-14(24-17(21)23-3)13(18)11-12(15(18)19)16(20)22-2/h4,12-14H,1,5-11H2,2-3H3/t12?,13-,14+,18+/m1/s1.
What are the key properties of methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate?
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 10427248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).