[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

C29H50O8 — CID 58059584

IUPAC[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)[C@H](C)C1C
InChIInChI=1S/C29H50O8/c1-9-10-11-12-13-14-15-32-28-22(6)20(4)27(26(36-28)17-34-24(8)31)37-29-21(5)18(2)19(3)25(35-29)16-33-23(7)30/h9,18-22,25-29H,1,10-17H2,2-8H3/t18-,19+,20+,21?,22?,25?,26?,27+,28+,29-/m0/s1
InChIKeyGOUOBJSVOOWWOS-LVPAZYSRSA-N
MW526.71 g/mol
LogP5.28
Rot. Bonds14

About [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58059584) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID58059584
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Name[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)[C@H](C)C1C
InChIInChI=1S/C29H50O8/c1-9-10-11-12-13-14-15-32-28-22(6)20(4)27(26(36-28)17-34-24(8)31)37-29-21(5)18(2)19(3)25(35-29)16-33-23(7)30/h9,18-22,25-29H,1,10-17H2,2-8H3/t18-,19+,20+,21?,22?,25?,26?,27+,28+,29-/m0/s1
InChIKeyGOUOBJSVOOWWOS-LVPAZYSRSA-N
XLogP5.28
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58059584) is [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is C=CCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)[C@H](C)C1C.
What is the InChIKey of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is GOUOBJSVOOWWOS-LVPAZYSRSA-N. The full InChI is InChI=1S/C29H50O8/c1-9-10-11-12-13-14-15-32-28-22(6)20(4)27(26(36-28)17-34-24(8)31)37-29-21(5)18(2)19(3)25(35-29)16-33-23(7)30/h9,18-22,25-29H,1,10-17H2,2-8H3/t18-,19+,20+,21?,22?,25?,26?,27+,28+,29-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 526.71 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-oct-7-enoxyoxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58059584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).