methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate

C16H26O4 — CID 162868516

IUPACmethyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1
InChIInChI=1S/C16H26O4/c1-15(2,18)10-5-11-16(3,19)13-8-6-12(7-9-13)14(17)20-4/h5-6,10,13,18-19H,7-9,11H2,1-4H3/b10-5+/t13-,16-/m0/s1
InChIKeyAAXHRFJECJMASC-ZVZLTRKCSA-N
MW282.38 g/mol
LogP2.35
Rot. Bonds5

About methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate (PubChem CID 162868516) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate
PubChem CID162868516
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1
InChIInChI=1S/C16H26O4/c1-15(2,18)10-5-11-16(3,19)13-8-6-12(7-9-13)14(17)20-4/h5-6,10,13,18-19H,7-9,11H2,1-4H3/b10-5+/t13-,16-/m0/s1
InChIKeyAAXHRFJECJMASC-ZVZLTRKCSA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate (CID 162868516) is methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC1.
What is the InChIKey of methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate?
The InChIKey is AAXHRFJECJMASC-ZVZLTRKCSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(2,18)10-5-11-16(3,19)13-8-6-12(7-9-13)14(17)20-4/h5-6,10,13,18-19H,7-9,11H2,1-4H3/b10-5+/t13-,16-/m0/s1.
What are the key properties of methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 162868516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).