[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate

C11H12O3 — CID 102129899

IUPAC[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
SMILESCC(=O)OC1=CC=C2COC[C@H]2C=C1
InChIInChI=1S/C11H12O3/c1-8(12)14-11-4-2-9-6-13-7-10(9)3-5-11/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyHERWSZGEJWZVMF-SECBINFHSA-N
MW192.21 g/mol
LogP1.58
Rot. Bonds1

About [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate

[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate (PubChem CID 102129899) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate.

Molecular Properties

Compound Name[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
PubChem CID102129899
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
SMILESCC(=O)OC1=CC=C2COC[C@H]2C=C1
InChIInChI=1S/C11H12O3/c1-8(12)14-11-4-2-9-6-13-7-10(9)3-5-11/h2-5,9H,6-7H2,1H3/t9-/m1/s1
InChIKeyHERWSZGEJWZVMF-SECBINFHSA-N
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6,8-Trimethyl-2H-cyclohepta(b)furan-2-one
CID 324821
5-Propan-2-ylcyclohepta[b]furan-2-one
CID 15082596
4,8-Dimethylcyclohepta[b]furan-2-one
CID 12320099
4,5,7,8-Tetramethylcyclohepta[b]furan-2-one
CID 15486675
(3-Cyclopenta-2,4-dien-1-ylcyclohepta-1,4,6-trien-1-yl) acetate
CID 134888041
[(3Z)-4-[(3S)-4-methanidylideneoxolan-3-yl]buta-1,3-dien-2-yl] acetate;rhodium(2+)
CID 134966673
[(E)-2-[(4Z)-4-ethylideneoxolan-3-yl]ethenyl] acetate
CID 135056942
2,3-Dihydrooxepin-4-ylmethyl acetate
CID 91287955
[2-(Methoxymethyl)cyclopenta-1,3-dien-1-yl]methyl acetate
CID 141047905
5,6-dimethyl-3,6-dihydro-2H-cyclohepta[b]furan
CID 141860368
6-methyl-3,6-dihydro-2H-cyclohepta[b]furan
CID 142161811
3,6-Dihydrocyclohepta[b]furan-2-one;ethane
CID 143284504

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate?
The IUPAC name of [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate (CID 102129899) is [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate.
What is the SMILES notation for [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate?
The canonical SMILES for [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate is CC(=O)OC1=CC=C2COC[C@H]2C=C1.
What is the InChIKey of [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate?
The InChIKey is HERWSZGEJWZVMF-SECBINFHSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)14-11-4-2-9-6-13-7-10(9)3-5-11/h2-5,9H,6-7H2,1H3/t9-/m1/s1.
What are the key properties of [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate?
[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate has a molecular weight of 192.21 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate is sourced from PubChem (CID 102129899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).