(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

C8H12O3 — CID 11263630

IUPAC(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESO=C1C[C@@H]2OCCCC[C@H]2O1
InChIInChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2/t6-,7+/m1/s1
InChIKeyDULFKDKRFITSQX-RQJHMYQMSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one

(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (PubChem CID 11263630) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.

Molecular Properties

Compound Name(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
PubChem CID11263630
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
SMILESO=C1C[C@@H]2OCCCC[C@H]2O1
InChIInChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2/t6-,7+/m1/s1
InChIKeyDULFKDKRFITSQX-RQJHMYQMSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

8a-Methoxy-3,3a,5,6,7,8-hexahydrofuro[3,2-b]oxepin-2-one
CID 11769237
3,9-Dioxabicyclo[4.2.1]nonan-4-one
CID 135058074
(3aS,8aS)-5,5,8a-trimethyl-3a,6,7,8-tetrahydro-3H-furo[3,2-b]oxepin-2-one
CID 139049679
7-(5-Oxooxolan-2-yl)oxepan-2-one
CID 54415730
4,5,8-Trimethoxy-10-methyloxecan-2-one
CID 57206343
(3aR,5S,8aR)-5-methyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
CID 10511353
(1R,3S,8R,11S,13R,17R)-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-15-one
CID 10869748
(1S,3R,7S,10R)-2,6,11-trioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 10921805
(1R,3S,8R,11S,13R,17S)-2,7,12,16-tetraoxatetracyclo[9.8.0.03,8.013,17]nonadecan-15-one
CID 11022361
3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
CID 72775190
(3aR,5S,8aS)-5-hexyl-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one
CID 101155126
(1R,3S,7S,10S)-7-methoxy-2,6,11-trioxatricyclo[8.5.0.03,7]pentadecan-5-one
CID 102327030

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The IUPAC name of (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one (CID 11263630) is (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one.
What is the SMILES notation for (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The canonical SMILES for (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is O=C1C[C@@H]2OCCCC[C@H]2O1.
What is the InChIKey of (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
The InChIKey is DULFKDKRFITSQX-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12O3/c9-8-5-7-6(11-8)3-1-2-4-10-7/h6-7H,1-5H2/t6-,7+/m1/s1.
What are the key properties of (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one?
(3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-3a,5,6,7,8,8a-hexahydro-3H-furo[3,2-b]oxepin-2-one is sourced from PubChem (CID 11263630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).