(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol

C8H17ClO4 — CID 163197474

IUPAC(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
SMILESOCC[C@H](O)COCC[C@H](O)CCl
InChIInChI=1S/C8H17ClO4/c9-5-7(11)2-4-13-6-8(12)1-3-10/h7-8,10-12H,1-6H2/t7-,8-/m0/s1
InChIKeyPBKBEDMONRKXTA-YUMQZZPRSA-N
MW212.67 g/mol
LogP-0.26
Rot. Bonds8

About (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol

(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol (PubChem CID 163197474) has the molecular formula C8H17ClO4 and a molecular weight of 212.67 g/mol. Its IUPAC name is (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
PubChem CID163197474
Molecular FormulaC8H17ClO4
Molecular Weight212.67 g/mol
Exact Mass212.08
IUPAC Name(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
SMILESOCC[C@H](O)COCC[C@H](O)CCl
InChIInChI=1S/C8H17ClO4/c9-5-7(11)2-4-13-6-8(12)1-3-10/h7-8,10-12H,1-6H2/t7-,8-/m0/s1
InChIKeyPBKBEDMONRKXTA-YUMQZZPRSA-N
XLogP-0.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.67
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-chlorobutane-1,3-diol
CID 7021080
1-chloro-3-(3-chloro-2-hydroxypropoxy)propan-1-ol
CID 174758586
(2R,3S)-4-(3,5-dihydroxypentoxy)butane-1,2,3-triol
CID 175479329
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
CID 177262204
4-(2-butoxyethoxy)butane-1,3-diol
CID 174811578
5-ethoxypentane-1,3-diol
CID 87719157
1,8-bis[2-(2-hydroxyethoxy)ethoxy]octane-2,7-diol
CID 142397445
1-chloro-3-(2-methoxyethoxy)propan-2-ol
CID 4581090
4-methanidyloxybutane-1,3-diol;1-methanidyloxy-4-(4-propoxybutoxy)butan-2-ol;rutherfordium
CID 177262241
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
1-chloro-3-(8-methylnonoxy)propan-2-ol
CID 141326416
1,4-bis(4-bromobutoxy)butan-2-ol
CID 139648584

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol?
The IUPAC name of (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol (CID 163197474) is (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol.
What is the SMILES notation for (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol?
The canonical SMILES for (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol is OCC[C@H](O)COCC[C@H](O)CCl.
What is the InChIKey of (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol?
The InChIKey is PBKBEDMONRKXTA-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H17ClO4/c9-5-7(11)2-4-13-6-8(12)1-3-10/h7-8,10-12H,1-6H2/t7-,8-/m0/s1.
What are the key properties of (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol?
(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol has a molecular weight of 212.67 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol is sourced from PubChem (CID 163197474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).