methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate

C19H28O5 — CID 11131504

IUPACmethyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@@H]1[C@@H](CC/C=C/C(=O)OC)OC(C)=O
InChIInChI=1S/C19H28O5/c1-12(2)15-11-10-13(3)19(22)18(15)16(24-14(4)20)8-6-7-9-17(21)23-5/h7,9,13,15-16,18H,1,6,8,10-11H2,2-5H3/b9-7+/t13-,15+,16-,18+/m1/s1
InChIKeyQDMFWQUTKBUSNM-XTSKUJMUSA-N
MW336.43 g/mol
LogP3.23
Rot. Bonds7

About methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate

methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate (PubChem CID 11131504) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate
PubChem CID11131504
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@@H]1[C@@H](CC/C=C/C(=O)OC)OC(C)=O
InChIInChI=1S/C19H28O5/c1-12(2)15-11-10-13(3)19(22)18(15)16(24-14(4)20)8-6-7-9-17(21)23-5/h7,9,13,15-16,18H,1,6,8,10-11H2,2-5H3/b9-7+/t13-,15+,16-,18+/m1/s1
InChIKeyQDMFWQUTKBUSNM-XTSKUJMUSA-N
XLogP3.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate?
The IUPAC name of methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate (CID 11131504) is methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate.
What is the SMILES notation for methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate?
The canonical SMILES for methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate is C=C(C)[C@@H]1CC[C@@H](C)C(=O)[C@@H]1[C@@H](CC/C=C/C(=O)OC)OC(C)=O.
What is the InChIKey of methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate?
The InChIKey is QDMFWQUTKBUSNM-XTSKUJMUSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(2)15-11-10-13(3)19(22)18(15)16(24-14(4)20)8-6-7-9-17(21)23-5/h7,9,13,15-16,18H,1,6,8,10-11H2,2-5H3/b9-7+/t13-,15+,16-,18+/m1/s1.
What are the key properties of methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate?
methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6R)-6-acetyloxy-6-[(1S,3R,6R)-3-methyl-2-oxo-6-prop-1-en-2-ylcyclohexyl]hex-2-enoate is sourced from PubChem (CID 11131504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).