(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol

C18H36O5 — CID 90849789

IUPAC(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-18-17(21)16(20)15(19)14(2)23-18/h14-21H,3-13H2,1-2H3/t14-,15+,16+,17-,18?/m0/s1
InChIKeyJYHGYVMSXVZCRF-KIUIKQMISA-N
MW332.48 g/mol
LogP2.75
Rot. Bonds12

About (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol

(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol (PubChem CID 90849789) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
PubChem CID90849789
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-18-17(21)16(20)15(19)14(2)23-18/h14-21H,3-13H2,1-2H3/t14-,15+,16+,17-,18?/m0/s1
InChIKeyJYHGYVMSXVZCRF-KIUIKQMISA-N
XLogP2.75
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.75
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

(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol (CID 90849789) is (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol is CCCCCCCCCCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol?
The InChIKey is JYHGYVMSXVZCRF-KIUIKQMISA-N. The full InChI is InChI=1S/C18H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-22-18-17(21)16(20)15(19)14(2)23-18/h14-21H,3-13H2,1-2H3/t14-,15+,16+,17-,18?/m0/s1.
What are the key properties of (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol?
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol has a molecular weight of 332.48 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 90849789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).