[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate

C14H22O7 — CID 58940328

IUPAC[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C14H22O7/c1-8-14(21-11(4)17)13(20-10(3)16)6-5-12(19-8)7-18-9(2)15/h8,12-14H,5-7H2,1-4H3/t8-,12-,13+,14-/m0/s1
InChIKeyNWNFJNDRVHLNLX-IOEYQFCTSA-N
MW302.32 g/mol
LogP0.98
Rot. Bonds4

About [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate

[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate (PubChem CID 58940328) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate
PubChem CID58940328
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C14H22O7/c1-8-14(21-11(4)17)13(20-10(3)16)6-5-12(19-8)7-18-9(2)15/h8,12-14H,5-7H2,1-4H3/t8-,12-,13+,14-/m0/s1
InChIKeyNWNFJNDRVHLNLX-IOEYQFCTSA-N
XLogP0.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate (CID 58940328) is [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate is CC(=O)OC[C@@H]1CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate?
The InChIKey is NWNFJNDRVHLNLX-IOEYQFCTSA-N. The full InChI is InChI=1S/C14H22O7/c1-8-14(21-11(4)17)13(20-10(3)16)6-5-12(19-8)7-18-9(2)15/h8,12-14H,5-7H2,1-4H3/t8-,12-,13+,14-/m0/s1.
What are the key properties of [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate?
[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate has a molecular weight of 302.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 58940328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).