[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate

C20H27ClO10 — CID 10552043

IUPAC[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)CCC(C)=O)CO[C@@H]1Cl
InChIInChI=1S/C20H27ClO10/c1-11(22)4-7-15(25)29-14-10-28-20(21)19(31-17(27)9-6-13(3)24)18(14)30-16(26)8-5-12(2)23/h14,18-20H,4-10H2,1-3H3/t14-,18+,19-,20+/m1/s1
InChIKeyBWPBIBMNDIOZSG-YGBSJELFSA-N
MW462.88 g/mol
LogP1.42
Rot. Bonds12

About [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate

[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate (PubChem CID 10552043) has the molecular formula C20H27ClO10 and a molecular weight of 462.88 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate
PubChem CID10552043
Molecular FormulaC20H27ClO10
Molecular Weight462.88 g/mol
Exact Mass462.13
IUPAC Name[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)CCC(C)=O)CO[C@@H]1Cl
InChIInChI=1S/C20H27ClO10/c1-11(22)4-7-15(25)29-14-10-28-20(21)19(31-17(27)9-6-13(3)24)18(14)30-16(26)8-5-12(2)23/h14,18-20H,4-10H2,1-3H3/t14-,18+,19-,20+/m1/s1
InChIKeyBWPBIBMNDIOZSG-YGBSJELFSA-N
XLogP1.42
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate (CID 10552043) is [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(C)=O)[C@H](OC(=O)CCC(C)=O)CO[C@@H]1Cl.
What is the InChIKey of [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate?
The InChIKey is BWPBIBMNDIOZSG-YGBSJELFSA-N. The full InChI is InChI=1S/C20H27ClO10/c1-11(22)4-7-15(25)29-14-10-28-20(21)19(31-17(27)9-6-13(3)24)18(14)30-16(26)8-5-12(2)23/h14,18-20H,4-10H2,1-3H3/t14-,18+,19-,20+/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate?
[(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate has a molecular weight of 462.88 g/mol, XLogP of 1.42, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-chloro-4,5-bis(4-oxopentanoyloxy)oxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 10552043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).