(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine

C9H14O2 — CID 23658888

IUPAC(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine
SMILESC1=CC[C@H]2CCCO[C@H]2OC1
InChIInChI=1S/C9H14O2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,8-9H,3-7H2/t8-,9+/m0/s1
InChIKeyUFKDCVOIOSJPMS-DTWKUNHWSA-N
MW154.21 g/mol
LogP1.72
Rot. Bonds

About (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine

(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine (PubChem CID 23658888) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine.

Molecular Properties

Compound Name(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine
PubChem CID23658888
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine
SMILESC1=CC[C@H]2CCCO[C@H]2OC1
InChIInChI=1S/C9H14O2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,8-9H,3-7H2/t8-,9+/m0/s1
InChIKeyUFKDCVOIOSJPMS-DTWKUNHWSA-N
XLogP1.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
CID 123938044
(4aR,8aS)-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 15329988
(3aR,7aS)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-one
CID 11788349
2-[4-[[4-[[4-(1,3-dioxan-2-yl)cyclohexyl]methyl]cyclohexyl]methyl]cyclohexyl]-1,3-dioxane
CID 126610177
4-cyclopentylcyclohexene
CID 524571
2,7-dioxabicyclo[3.2.0]heptane
CID 118053300
3-(1,3-dioxolan-2-yl)-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 56505795
3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
CID 12794840
2,3,4,4a,5,10a-hexahydropyrano[2,3-b]chromen-6-ol
CID 134691344
4-[[(2S,4S)-2-[(1S)-cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]morpholin-4-ium
CID 7106458
2-ethyl-3,6-dihydro-2H-pyran
CID 20692458
8-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 176780580

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine?
The IUPAC name of (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine (CID 23658888) is (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine.
What is the SMILES notation for (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine?
The canonical SMILES for (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine is C1=CC[C@H]2CCCO[C@H]2OC1.
What is the InChIKey of (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine?
The InChIKey is UFKDCVOIOSJPMS-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-6-10-9-8(4-1)5-3-7-11-9/h1-2,8-9H,3-7H2/t8-,9+/m0/s1.
What are the key properties of (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine?
(4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine has a molecular weight of 154.21 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-3,4,4a,5,8,9a-hexahydro-2H-pyrano[2,3-b]oxepine is sourced from PubChem (CID 23658888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).