[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

C20H32O5 — CID 10545947

IUPAC[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCC(=O)OC[C@H](CO)OC(=O)/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O5/c1-14(8-9-18-15(2)7-6-10-20(18,4)5)11-19(23)25-17(12-21)13-24-16(3)22/h11,17,21H,6-10,12-13H2,1-5H3/b14-11+/t17-/m0/s1
InChIKeyFRCBJSJRQTTWIF-WKOYGUFESA-N
MW352.47 g/mol
LogP3.71
Rot. Bonds8

About [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate

[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (PubChem CID 10545947) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.

Molecular Properties

Compound Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
PubChem CID10545947
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate
SMILESCC(=O)OC[C@H](CO)OC(=O)/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O5/c1-14(8-9-18-15(2)7-6-10-20(18,4)5)11-19(23)25-17(12-21)13-24-16(3)22/h11,17,21H,6-10,12-13H2,1-5H3/b14-11+/t17-/m0/s1
InChIKeyFRCBJSJRQTTWIF-WKOYGUFESA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
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 [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The IUPAC name of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate (CID 10545947) is [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate.
What is the SMILES notation for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The canonical SMILES for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is CC(=O)OC[C@H](CO)OC(=O)/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
The InChIKey is FRCBJSJRQTTWIF-WKOYGUFESA-N. The full InChI is InChI=1S/C20H32O5/c1-14(8-9-18-15(2)7-6-10-20(18,4)5)11-19(23)25-17(12-21)13-24-16(3)22/h11,17,21H,6-10,12-13H2,1-5H3/b14-11+/t17-/m0/s1.
What are the key properties of [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate?
[(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate has a molecular weight of 352.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-acetyloxy-3-hydroxypropan-2-yl] (E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-enoate is sourced from PubChem (CID 10545947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).