[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate

C30H44O13 — CID 91346381

IUPAC[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate
SMILESC=C(C)CC1OC(OC2(CC(=C)C)OC(CCC)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H44O13/c1-11-12-22-25(37-18(7)32)28(40-21(10)35)30(42-22,14-16(4)5)43-29-27(39-20(9)34)26(38-19(8)33)24(36-17(6)31)23(41-29)13-15(2)3/h22-29H,2,4,11-14H2,1,3,5-10H3
InChIKeyYGFYSSLEFHVSBQ-UHFFFAOYSA-N
MW612.67 g/mol
LogP3.21
Rot. Bonds13

About [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate

[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate (PubChem CID 91346381) has the molecular formula C30H44O13 and a molecular weight of 612.67 g/mol. Its IUPAC name is [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate
PubChem CID91346381
Molecular FormulaC30H44O13
Molecular Weight612.67 g/mol
Exact Mass612.28
IUPAC Name[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate
SMILESC=C(C)CC1OC(OC2(CC(=C)C)OC(CCC)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C30H44O13/c1-11-12-22-25(37-18(7)32)28(40-21(10)35)30(42-22,14-16(4)5)43-29-27(39-20(9)34)26(38-19(8)33)24(36-17(6)31)23(41-29)13-15(2)3/h22-29H,2,4,11-14H2,1,3,5-10H3
InChIKeyYGFYSSLEFHVSBQ-UHFFFAOYSA-N
XLogP3.21
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate (CID 91346381) is [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate is C=C(C)CC1OC(OC2(CC(=C)C)OC(CCC)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate?
The InChIKey is YGFYSSLEFHVSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O13/c1-11-12-22-25(37-18(7)32)28(40-21(10)35)30(42-22,14-16(4)5)43-29-27(39-20(9)34)26(38-19(8)33)24(36-17(6)31)23(41-29)13-15(2)3/h22-29H,2,4,11-14H2,1,3,5-10H3.
What are the key properties of [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate?
[4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate has a molecular weight of 612.67 g/mol, XLogP of 3.21, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(2-methylprop-2-enyl)-2-propyl-5-[3,4,5-triacetyloxy-6-(2-methylprop-2-enyl)oxan-2-yl]oxyoxolan-3-yl] acetate is sourced from PubChem (CID 91346381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).