(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol

C17H34O4 — CID 56971425

IUPAC(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol
SMILESC[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C17H34O4/c1-14(19)11-9-7-5-4-6-8-10-12-15-16(13-18)21-17(2,3)20-15/h14-16,18-19H,4-13H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyKFIIGVDMXCEUSX-PMPSAXMXSA-N
MW302.45 g/mol
LogP3.39
Rot. Bonds11

About (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol

(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol (PubChem CID 56971425) has the molecular formula C17H34O4 and a molecular weight of 302.45 g/mol. Its IUPAC name is (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol.

Molecular Properties

Compound Name(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol
PubChem CID56971425
Molecular FormulaC17H34O4
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Name(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol
SMILESC[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C17H34O4/c1-14(19)11-9-7-5-4-6-8-10-12-15-16(13-18)21-17(2,3)20-15/h14-16,18-19H,4-13H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyKFIIGVDMXCEUSX-PMPSAXMXSA-N
XLogP3.39
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol with MolForge

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Related Compounds

Heptanal 1,2-glyceryl acetal
CID 15571
Octyl Alpha-D-Arabinofuranoside
CID 49795070
2-Methyl-2-pentyl-1,3-dioxolane-4-methanol
CID 20370
1,3-Dioxolane-4-methanol, 2-heptyl-2-methyl-
CID 21867
(2-Hexyl-2-methyl-1,3-dioxolan-4-yl)methanol
CID 21868
(2-Butyl-2-ethyl-1,3-dioxolan-4-yl)methanol
CID 21897
(2,2-Dibutyl-1,3-dioxolan-4-yl)methanol
CID 21901
(2-Ethyl-2-pentyl-1,3-dioxolan-4-yl)methanol
CID 21980
D-Araf(a1-5)2-deoxy-D-eryPenf(a)-O-octyl
CID 44589475
D-Araf(a1-5)3-deoxy-D-thrPenf(a)-O-octyl
CID 44589476
1-O-(2R-methoxy-hexadecyl)-sn-glycerol
CID 14582682
1-O-(2R-hydroxy-pentadecyl)-sn-glycerol
CID 137323863

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol?
The IUPAC name of (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol (CID 56971425) is (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol.
What is the SMILES notation for (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol?
The canonical SMILES for (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol is C[C@@H](O)CCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol?
The InChIKey is KFIIGVDMXCEUSX-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H34O4/c1-14(19)11-9-7-5-4-6-8-10-12-15-16(13-18)21-17(2,3)20-15/h14-16,18-19H,4-13H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol?
(2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol has a molecular weight of 302.45 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]undecan-2-ol is sourced from PubChem (CID 56971425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).