trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate

C17H24O6 — CID 12966871

IUPACtrans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@@H](C=C(COC(C)=O)COC(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H24O6/c1-11-6-5-7-15(16(11)17(20)21-4)8-14(9-22-12(2)18)10-23-13(3)19/h8,15-16H,1,5-7,9-10H2,2-4H3/t15-,16+/m0/s1
InChIKeyVHZNDGXDLAXRPD-JKSUJKDBSA-N
MW324.37 g/mol
LogP2.18
Rot. Bonds6

About trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate (PubChem CID 12966871) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate
PubChem CID12966871
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nametrans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC[C@@H](C=C(COC(C)=O)COC(C)=O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H24O6/c1-11-6-5-7-15(16(11)17(20)21-4)8-14(9-22-12(2)18)10-23-13(3)19/h8,15-16H,1,5-7,9-10H2,2-4H3/t15-,16+/m0/s1
InChIKeyVHZNDGXDLAXRPD-JKSUJKDBSA-N
XLogP2.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
methyl 2-methylidenecyclopentane-1-carboxylate
CID 557112
trans-dimethyl (1S,2S)-3-methylidenecyclopentane-1,2-dicarboxylate
CID 22214590
methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
CID 163193644
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
CID 10264296
[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
CID 10976425
[2-(3-methylidenecyclobutyl)-2-oxoethyl] acetate
CID 167731073
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 6440360
methyl 5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129316964

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate (CID 12966871) is trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate is C=C1CCC[C@@H](C=C(COC(C)=O)COC(C)=O)[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate?
The InChIKey is VHZNDGXDLAXRPD-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24O6/c1-11-6-5-7-15(16(11)17(20)21-4)8-14(9-22-12(2)18)10-23-13(3)19/h8,15-16H,1,5-7,9-10H2,2-4H3/t15-,16+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[3-acetyloxy-2-(acetyloxymethyl)prop-1-enyl]-6-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 12966871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).