[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate

C31H44O13 — CID 91001321

IUPAC[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate
SMILESC=C(C)CC1OC(OC2(CC(=C)C)OC(CC(=C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H44O13/c1-15(2)12-23-25(37-18(7)32)27(39-20(9)34)28(40-21(10)35)30(42-23)44-31(14-17(5)6)29(41-22(11)36)26(38-19(8)33)24(43-31)13-16(3)4/h23-30H,1,3,5,12-14H2,2,4,6-11H3
InChIKeyHSZUBFHNWOKJGW-UHFFFAOYSA-N
MW624.68 g/mol
LogP3.38
Rot. Bonds13

About [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate

[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate (PubChem CID 91001321) has the molecular formula C31H44O13 and a molecular weight of 624.68 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate
PubChem CID91001321
Molecular FormulaC31H44O13
Molecular Weight624.68 g/mol
Exact Mass624.28
IUPAC Name[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate
SMILESC=C(C)CC1OC(OC2(CC(=C)C)OC(CC(=C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H44O13/c1-15(2)12-23-25(37-18(7)32)27(39-20(9)34)28(40-21(10)35)30(42-23)44-31(14-17(5)6)29(41-22(11)36)26(38-19(8)33)24(43-31)13-16(3)4/h23-30H,1,3,5,12-14H2,2,4,6-11H3
InChIKeyHSZUBFHNWOKJGW-UHFFFAOYSA-N
XLogP3.38
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.38
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 [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate (CID 91001321) is [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate is C=C(C)CC1OC(OC2(CC(=C)C)OC(CC(=C)C)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate?
The InChIKey is HSZUBFHNWOKJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O13/c1-15(2)12-23-25(37-18(7)32)27(39-20(9)34)28(40-21(10)35)30(42-23)44-31(14-17(5)6)29(41-22(11)36)26(38-19(8)33)24(43-31)13-16(3)4/h23-30H,1,3,5,12-14H2,2,4,6-11H3.
What are the key properties of [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate has a molecular weight of 624.68 g/mol, XLogP of 3.38, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-[3,4-diacetyloxy-2,5-bis(2-methylprop-2-enyl)oxolan-2-yl]oxy-2-(2-methylprop-2-enyl)oxan-3-yl] acetate is sourced from PubChem (CID 91001321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).