(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol

C22H44O5 — CID 137470124

IUPAC(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol
SMILESCCCCCCCCCCCCOC(CC)(CO)C1C[C@@H](O)C[C@@H](CO)O1
InChIInChI=1S/C22H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-26-22(4-2,18-24)21-16-19(25)15-20(17-23)27-21/h19-21,23-25H,3-18H2,1-2H3/t19-,20-,21?,22?/m0/s1
InChIKeyKVOPTTQQCWVMHJ-PHZLKFDYSA-N
MW388.59 g/mol
LogP3.97
Rot. Bonds16

About (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol

(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol (PubChem CID 137470124) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol
PubChem CID137470124
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol
SMILESCCCCCCCCCCCCOC(CC)(CO)C1C[C@@H](O)C[C@@H](CO)O1
InChIInChI=1S/C22H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-26-22(4-2,18-24)21-16-19(25)15-20(17-23)27-21/h19-21,23-25H,3-18H2,1-2H3/t19-,20-,21?,22?/m0/s1
InChIKeyKVOPTTQQCWVMHJ-PHZLKFDYSA-N
XLogP3.97
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-(hydroxymethyl)-6-pentoxyoxan-4-ol
CID 146246874
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
6-(hydroxymethyl)-2-pentoxyoxane-3,4-diol
CID 91600064
6-(hydroxymethyl)-2-(2-octoxypropan-2-yl)-5-propan-2-yloxyoxane-3,4-diol
CID 139397240
1-hexoxyhexane;oxiran-2-ylmethanol
CID 87532682
2-decoxy-2-methylbutan-1-ol
CID 152517276
oxiran-2-ylmethanol;1-pentoxypentane
CID 174542251
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
(2S)-6-(hydroxymethyl)oxane-2,4-diol
CID 147942620
2-hexoxypropane-1,2-diol
CID 87299743
[(2R,4S)-4-dodecoxypyrrolidin-2-yl]methanol
CID 155531919
[(2S,4S)-4-(dodecoxymethyl)oxolan-2-yl]methanol
CID 18644179

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol (CID 137470124) is (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol is CCCCCCCCCCCCOC(CC)(CO)C1C[C@@H](O)C[C@@H](CO)O1.
What is the InChIKey of (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is KVOPTTQQCWVMHJ-PHZLKFDYSA-N. The full InChI is InChI=1S/C22H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-26-22(4-2,18-24)21-16-19(25)15-20(17-23)27-21/h19-21,23-25H,3-18H2,1-2H3/t19-,20-,21?,22?/m0/s1.
What are the key properties of (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol?
(4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 388.59 g/mol, XLogP of 3.97, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2-(2-dodecoxy-1-hydroxybutan-2-yl)-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 137470124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).