(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol

C23H44O11 — CID 509038

IUPAC(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1OC(C(COC)O[C@@H]2OC(C(O)CO)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1OC
InChIInChI=1S/C23H44O11/c1-5-6-7-8-9-10-11-31-23-21(30-4)20(29-3)19(34-23)15(13-28-2)32-22-17(27)16(26)18(33-22)14(25)12-24/h14-27H,5-13H2,1-4H3/t14?,15?,16-,17-,18?,19?,20+,21-,22-,23-/m1/s1
InChIKeyYLPDPSMIUUUGJS-LVOWUMRXSA-N
MW496.59 g/mol
LogP-0.05
Rot. Bonds17

About (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol

(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol (PubChem CID 509038) has the molecular formula C23H44O11 and a molecular weight of 496.59 g/mol. Its IUPAC name is (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol
PubChem CID509038
Molecular FormulaC23H44O11
Molecular Weight496.59 g/mol
Exact Mass496.29
IUPAC Name(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol
SMILESCCCCCCCCO[C@@H]1OC(C(COC)O[C@@H]2OC(C(O)CO)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1OC
InChIInChI=1S/C23H44O11/c1-5-6-7-8-9-10-11-31-23-21(30-4)20(29-3)19(34-23)15(13-28-2)32-22-17(27)16(26)18(33-22)14(25)12-24/h14-27H,5-13H2,1-4H3/t14?,15?,16-,17-,18?,19?,20+,21-,22-,23-/m1/s1
InChIKeyYLPDPSMIUUUGJS-LVOWUMRXSA-N
XLogP-0.05
TPSA145.53 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol (CID 509038) is (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol is CCCCCCCCO[C@@H]1OC(C(COC)O[C@@H]2OC(C(O)CO)[C@H](O)[C@H]2O)[C@H](OC)[C@H]1OC.
What is the InChIKey of (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol?
The InChIKey is YLPDPSMIUUUGJS-LVOWUMRXSA-N. The full InChI is InChI=1S/C23H44O11/c1-5-6-7-8-9-10-11-31-23-21(30-4)20(29-3)19(34-23)15(13-28-2)32-22-17(27)16(26)18(33-22)14(25)12-24/h14-27H,5-13H2,1-4H3/t14?,15?,16-,17-,18?,19?,20+,21-,22-,23-/m1/s1.
What are the key properties of (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol?
(3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol has a molecular weight of 496.59 g/mol, XLogP of -0.05, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-[1-[(3S,4R,5R)-3,4-dimethoxy-5-octoxyoxolan-2-yl]-2-methoxyethoxy]oxolane-3,4-diol is sourced from PubChem (CID 509038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).