(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol

C9H18O3 — CID 53260656

IUPAC(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol
SMILESC=CC[C@H](O)[C@@H](OC)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-5-6-7(10)8(12-4)9(2,3)11/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyDYFPUPPTQMJHSW-JGVFFNPUSA-N
MW174.24 g/mol
LogP0.71
Rot. Bonds5

About (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol

(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol (PubChem CID 53260656) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol
PubChem CID53260656
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol
SMILESC=CC[C@H](O)[C@@H](OC)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-5-6-7(10)8(12-4)9(2,3)11/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyDYFPUPPTQMJHSW-JGVFFNPUSA-N
XLogP0.71
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860351
(3S,4R)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860352
(3R,4R)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 162979485
(3S,4S)-4-ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 163189878
(s)-2-Methyl-hept-6-ene-1,2-diol
CID 11062507
2-Methyl-6-hepten-1,2-diol
CID 13976451
2-[3-(2-Methylbut-3-en-2-yl)oxiran-2-yl]propan-2-ol
CID 170848052
4-Ethenyl-2,5-dimethylhex-5-ene-2,3-diol
CID 14413713
(3R)-2-methyloct-7-ene-2,3-diol
CID 11789480
(2R,3R,4S)-4-methoxyhept-6-ene-2,3-diol
CID 14758998
(3R)-2-methylhept-6-ene-2,3-diol
CID 15936667
[(2S,3S)-3-but-3-enyl-3-methyloxiran-2-yl]methanol
CID 16752800

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol?
The IUPAC name of (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol (CID 53260656) is (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol.
What is the SMILES notation for (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol?
The canonical SMILES for (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol is C=CC[C@H](O)[C@@H](OC)C(C)(C)O.
What is the InChIKey of (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol?
The InChIKey is DYFPUPPTQMJHSW-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-7(10)8(12-4)9(2,3)11/h5,7-8,10-11H,1,6H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol?
(3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-2-methylhept-6-ene-2,4-diol is sourced from PubChem (CID 53260656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).