ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate

C11H20O4 — CID 134972562

IUPACethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate
SMILESC=C(C)[C@H](O)[C@@H](C)[C@@H](O)CC(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8-9,11-12,14H,2,5-6H2,1,3-4H3/t8-,9-,11-/m0/s1
InChIKeyLDXXIOMPCSQNPV-QXEWZRGKSA-N
MW216.28 g/mol
LogP0.87
Rot. Bonds6

About ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate

ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate (PubChem CID 134972562) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate
PubChem CID134972562
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate
SMILESC=C(C)[C@H](O)[C@@H](C)[C@@H](O)CC(=O)OCC
InChIInChI=1S/C11H20O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8-9,11-12,14H,2,5-6H2,1,3-4H3/t8-,9-,11-/m0/s1
InChIKeyLDXXIOMPCSQNPV-QXEWZRGKSA-N
XLogP0.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.87
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 ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate?
The IUPAC name of ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate (CID 134972562) is ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate.
What is the SMILES notation for ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate?
The canonical SMILES for ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate is C=C(C)[C@H](O)[C@@H](C)[C@@H](O)CC(=O)OCC.
What is the InChIKey of ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate?
The InChIKey is LDXXIOMPCSQNPV-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-15-10(13)6-9(12)8(4)11(14)7(2)3/h8-9,11-12,14H,2,5-6H2,1,3-4H3/t8-,9-,11-/m0/s1.
What are the key properties of ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate?
ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate has a molecular weight of 216.28 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-3,5-dihydroxy-4,6-dimethylhept-6-enoate is sourced from PubChem (CID 134972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).