(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol

C9H18O6 — CID 87814999

IUPAC(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol
SMILESCC(C)=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h5,7-15H,3H2,1-2H3/t5-,7-,8-,9+/m1/s1
InChIKeyXZJCJVQSAGTQSR-YYNOVJQHSA-N
MW222.24 g/mol
LogP-1.73
Rot. Bonds5

About (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol

(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol (PubChem CID 87814999) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol
PubChem CID87814999
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol
SMILESCC(C)=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h5,7-15H,3H2,1-2H3/t5-,7-,8-,9+/m1/s1
InChIKeyXZJCJVQSAGTQSR-YYNOVJQHSA-N
XLogP-1.73
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol (CID 87814999) is (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol is CC(C)=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is XZJCJVQSAGTQSR-YYNOVJQHSA-N. The full InChI is InChI=1S/C9H18O6/c1-4(2)6(12)8(14)9(15)7(13)5(11)3-10/h5,7-15H,3H2,1-2H3/t5-,7-,8-,9+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol?
(2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 222.24 g/mol, XLogP of -1.73, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-7-methyloct-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 87814999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).