[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate

C14H22O8 — CID 91748406

IUPAC[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)COC(OC(C)=O)[C@H]1C
InChIInChI=1S/C14H22O8/c1-7-12(18-5)13(21-9(3)16)11(20-8(2)15)6-19-14(7)22-10(4)17/h7,11-14H,6H2,1-5H3/t7-,11+,12-,13+,14?/m0/s1
InChIKeyBZJZPFTWQPRJQQ-YAPWINFHSA-N
MW318.32 g/mol
LogP0.42
Rot. Bonds4

About [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate

[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate (PubChem CID 91748406) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate
PubChem CID91748406
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)COC(OC(C)=O)[C@H]1C
InChIInChI=1S/C14H22O8/c1-7-12(18-5)13(21-9(3)16)11(20-8(2)15)6-19-14(7)22-10(4)17/h7,11-14H,6H2,1-5H3/t7-,11+,12-,13+,14?/m0/s1
InChIKeyBZJZPFTWQPRJQQ-YAPWINFHSA-N
XLogP0.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate 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 [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate?
The IUPAC name of [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate (CID 91748406) is [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate is CO[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)COC(OC(C)=O)[C@H]1C.
What is the InChIKey of [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate?
The InChIKey is BZJZPFTWQPRJQQ-YAPWINFHSA-N. The full InChI is InChI=1S/C14H22O8/c1-7-12(18-5)13(21-9(3)16)11(20-8(2)15)6-19-14(7)22-10(4)17/h7,11-14H,6H2,1-5H3/t7-,11+,12-,13+,14?/m0/s1.
What are the key properties of [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate?
[(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate has a molecular weight of 318.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6S)-4,7-diacetyloxy-5-methoxy-6-methyloxepan-3-yl] acetate is sourced from PubChem (CID 91748406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).