(3S,4S)-octane-3,4-diol

C8H18O2 — CID 132990515

IUPAC(3S,4S)-octane-3,4-diol
SMILESCCCC[C@H](O)[C@@H](O)CC
InChIInChI=1S/C8H18O2/c1-3-5-6-8(10)7(9)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUJWVPVVMYOBBIY-YUMQZZPRSA-N
MW146.23 g/mol
LogP1.31
Rot. Bonds5

About (3S,4S)-octane-3,4-diol

(3S,4S)-octane-3,4-diol (PubChem CID 132990515) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (3S,4S)-octane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-octane-3,4-diol
PubChem CID132990515
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(3S,4S)-octane-3,4-diol
SMILESCCCC[C@H](O)[C@@H](O)CC
InChIInChI=1S/C8H18O2/c1-3-5-6-8(10)7(9)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyUJWVPVVMYOBBIY-YUMQZZPRSA-N
XLogP1.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(2R,3R)-1-chloroheptane-2,3-diol
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decane-3,4,8-triol
CID 57273849
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
1,1-dichlorohexan-2-ol
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pentadecane-4,5-diol
CID 103454846
heptane-1,2,3-triol;propane-1,2,3-triol
CID 141381425
1-(5,6-dihydroxydecoxy)decane-5,6-diol
CID 91000275
(5R,6S)-dec-1-ene-5,6-diol
CID 10511398
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CID 10844929

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-octane-3,4-diol?
The IUPAC name of (3S,4S)-octane-3,4-diol (CID 132990515) is (3S,4S)-octane-3,4-diol.
What is the SMILES notation for (3S,4S)-octane-3,4-diol?
The canonical SMILES for (3S,4S)-octane-3,4-diol is CCCC[C@H](O)[C@@H](O)CC.
What is the InChIKey of (3S,4S)-octane-3,4-diol?
The InChIKey is UJWVPVVMYOBBIY-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H18O2/c1-3-5-6-8(10)7(9)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-octane-3,4-diol?
(3S,4S)-octane-3,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-octane-3,4-diol is sourced from PubChem (CID 132990515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).