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

C8H16O3 — CID 101186111

IUPAC(3S,4R)-2-methylhept-6-ene-2,3,4-triol
SMILESC=CC[C@@H](O)[C@H](O)C(C)(C)O
InChIInChI=1S/C8H16O3/c1-4-5-6(9)7(10)8(2,3)11/h4,6-7,9-11H,1,5H2,2-3H3/t6-,7+/m1/s1
InChIKeyXAYOHZNQRQQRSY-RQJHMYQMSA-N
MW160.21 g/mol
LogP0.06
Rot. Bonds4

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

(3S,4R)-2-methylhept-6-ene-2,3,4-triol (PubChem CID 101186111) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (3S,4R)-2-methylhept-6-ene-2,3,4-triol.

Molecular Properties

Compound Name(3S,4R)-2-methylhept-6-ene-2,3,4-triol
PubChem CID101186111
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(3S,4R)-2-methylhept-6-ene-2,3,4-triol
SMILESC=CC[C@@H](O)[C@H](O)C(C)(C)O
InChIInChI=1S/C8H16O3/c1-4-5-6(9)7(10)8(2,3)11/h4,6-7,9-11H,1,5H2,2-3H3/t6-,7+/m1/s1
InChIKeyXAYOHZNQRQQRSY-RQJHMYQMSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S,4R)-2-methylhept-6-ene-2,3,4-triol?
The IUPAC name of (3S,4R)-2-methylhept-6-ene-2,3,4-triol (CID 101186111) is (3S,4R)-2-methylhept-6-ene-2,3,4-triol.
What is the SMILES notation for (3S,4R)-2-methylhept-6-ene-2,3,4-triol?
The canonical SMILES for (3S,4R)-2-methylhept-6-ene-2,3,4-triol is C=CC[C@@H](O)[C@H](O)C(C)(C)O.
What is the InChIKey of (3S,4R)-2-methylhept-6-ene-2,3,4-triol?
The InChIKey is XAYOHZNQRQQRSY-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-6(9)7(10)8(2,3)11/h4,6-7,9-11H,1,5H2,2-3H3/t6-,7+/m1/s1.
What are the key properties of (3S,4R)-2-methylhept-6-ene-2,3,4-triol?
(3S,4R)-2-methylhept-6-ene-2,3,4-triol has a molecular weight of 160.21 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-methylhept-6-ene-2,3,4-triol is sourced from PubChem (CID 101186111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).