(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C24H48O6 — CID 139670069

IUPAC(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(CCCCCCCCCCCCCCC(C)C)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O6/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(29)23(28)22(27)21(26)20(18-25)30-24/h19-23,25-29H,3-18H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i17D/t17?,20-,21+,22+,23-,24?
InChIKeyXVAKEVKWACQSCU-PIHFAEQDSA-N
MW433.65 g/mol
LogP3.66
Rot. Bonds17

About (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 139670069) has the molecular formula C24H48O6 and a molecular weight of 433.65 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID139670069
Molecular FormulaC24H48O6
Molecular Weight433.65 g/mol
Exact Mass433.35
IUPAC Name(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(CCCCCCCCCCCCCCC(C)C)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H48O6/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(29)23(28)22(27)21(26)20(18-25)30-24/h19-23,25-29H,3-18H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i17D/t17?,20-,21+,22+,23-,24?
InChIKeyXVAKEVKWACQSCU-PIHFAEQDSA-N
XLogP3.66
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141175486
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141178697
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-prop-2-ynyloxane-2,3,4,5-tetrol
CID 141415299

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 139670069) is (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is [2H]C(CCCCCCCCCCCCCCC(C)C)C1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is XVAKEVKWACQSCU-PIHFAEQDSA-N. The full InChI is InChI=1S/C24H48O6/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(29)23(28)22(27)21(26)20(18-25)30-24/h19-23,25-29H,3-18H2,1-2H3/t20-,21+,22+,23-,24?/m1/s1/i17D/t17?,20-,21+,22+,23-,24?.
What are the key properties of (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 433.65 g/mol, XLogP of 3.66, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 139670069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).