[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate

C18H26O9 — CID 58503414

IUPAC[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate
SMILESCC(=O)CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@]1(CCC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O9/c1-10(19)6-7-15-18(27-14(5)23,9-8-11(2)20)16(24-12(3)21)17(26-15)25-13(4)22/h15-17H,6-9H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyAOXBPINDHHVLHS-BHGSFYIQSA-N
MW386.40 g/mol
LogP1.25
Rot. Bonds9

About [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate (PubChem CID 58503414) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate
PubChem CID58503414
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate
SMILESCC(=O)CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@]1(CCC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O9/c1-10(19)6-7-15-18(27-14(5)23,9-8-11(2)20)16(24-12(3)21)17(26-15)25-13(4)22/h15-17H,6-9H2,1-5H3/t15-,16+,17?,18+/m1/s1
InChIKeyAOXBPINDHHVLHS-BHGSFYIQSA-N
XLogP1.25
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate (CID 58503414) is [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate is CC(=O)CC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@]1(CCC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate?
The InChIKey is AOXBPINDHHVLHS-BHGSFYIQSA-N. The full InChI is InChI=1S/C18H26O9/c1-10(19)6-7-15-18(27-14(5)23,9-8-11(2)20)16(24-12(3)21)17(26-15)25-13(4)22/h15-17H,6-9H2,1-5H3/t15-,16+,17?,18+/m1/s1.
What are the key properties of [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate has a molecular weight of 386.40 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58503414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).