dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate

C16H28O6 — CID 163078448

IUPACdimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
SMILESCOC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C16H28O6/c1-11(2)8-7-9-12(3)10-16(20,14(18)22-6)15(4,19)13(17)21-5/h8,12,19-20H,7,9-10H2,1-6H3/t12-,15-,16+/m1/s1
InChIKeyGZWXFHHEDXDUGY-WQVCFCJDSA-N
MW316.39 g/mol
LogP1.59
Rot. Bonds8

About dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate

dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate (PubChem CID 163078448) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
PubChem CID163078448
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namedimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate
SMILESCOC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)C)C(=O)OC
InChIInChI=1S/C16H28O6/c1-11(2)8-7-9-12(3)10-16(20,14(18)22-6)15(4,19)13(17)21-5/h8,12,19-20H,7,9-10H2,1-6H3/t12-,15-,16+/m1/s1
InChIKeyGZWXFHHEDXDUGY-WQVCFCJDSA-N
XLogP1.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate?
The IUPAC name of dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate (CID 163078448) is dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate is COC(=O)[C@@](C)(O)[C@](O)(C[C@H](C)CCC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate?
The InChIKey is GZWXFHHEDXDUGY-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H28O6/c1-11(2)8-7-9-12(3)10-16(20,14(18)22-6)15(4,19)13(17)21-5/h8,12,19-20H,7,9-10H2,1-6H3/t12-,15-,16+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate?
dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate has a molecular weight of 316.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-[(2R)-2,6-dimethylhept-5-enyl]-2,3-dihydroxy-3-methylbutanedioate is sourced from PubChem (CID 163078448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).