[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

C12H22O5 — CID 135037799

IUPAC[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](O)CC[C@]1(C)O
InChIInChI=1S/C12H22O5/c1-8(13)16-7-10-12(4,15)6-5-9(14)11(2,3)17-10/h9-10,14-15H,5-7H2,1-4H3/t9-,10-,12+/m1/s1
InChIKeyJCZZWKBCTOTSSD-FOGDFJRCSA-N
MW246.30 g/mol
LogP0.62
Rot. Bonds2

About [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (PubChem CID 135037799) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
PubChem CID135037799
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](O)CC[C@]1(C)O
InChIInChI=1S/C12H22O5/c1-8(13)16-7-10-12(4,15)6-5-9(14)11(2,3)17-10/h9-10,14-15H,5-7H2,1-4H3/t9-,10-,12+/m1/s1
InChIKeyJCZZWKBCTOTSSD-FOGDFJRCSA-N
XLogP0.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (CID 135037799) is [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)(C)[C@H](O)CC[C@]1(C)O.
What is the InChIKey of [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The InChIKey is JCZZWKBCTOTSSD-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H22O5/c1-8(13)16-7-10-12(4,15)6-5-9(14)11(2,3)17-10/h9-10,14-15H,5-7H2,1-4H3/t9-,10-,12+/m1/s1.
What are the key properties of [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
[(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate has a molecular weight of 246.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3,6-dihydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 135037799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).