3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine

C13H16O2 — CID 609172

IUPAC3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
SMILESc1c2c(cc3c1CCCO3)OCCCC2
InChIInChI=1S/C13H16O2/c1-2-6-14-12-9-13-11(5-3-7-15-13)8-10(12)4-1/h8-9H,1-7H2
InChIKeyCOUIJFFOVNSEQX-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.73
Rot. Bonds

About 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine

3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine (PubChem CID 609172) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine.

Molecular Properties

Compound Name3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
PubChem CID609172
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine
SMILESc1c2c(cc3c1CCCO3)OCCCC2
InChIInChI=1S/C13H16O2/c1-2-6-14-12-9-13-11(5-3-7-15-13)8-10(12)4-1/h8-9H,1-7H2
InChIKeyCOUIJFFOVNSEQX-UHFFFAOYSA-N
XLogP2.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,7,8,9,10-hexahydropyrano[2,3-h][1]benzoxepin-4-one
CID 165353041
2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxine
CID 794240
(3S)-3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-3-amine
CID 130609104
3,5,6,7-tetrahydro-2H-furo[3,2-g]chromen-3-amine
CID 55272686
3,5,6,7-tetrahydro-2H-furo[3,2-h][1]benzoxepin-8-one
CID 609166
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
6-chloro-7-propan-2-yloxy-3,4-dihydro-2H-chromene
CID 59564028
3,6,7,8-tetrahydro-2H-furo[2,3-g]chromen-3-ol
CID 130572441
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250
7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyridine
CID 68926631
2-oxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 153343499

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine?
The IUPAC name of 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine (CID 609172) is 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine.
What is the SMILES notation for 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine?
The canonical SMILES for 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine is c1c2c(cc3c1CCCO3)OCCCC2.
What is the InChIKey of 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine?
The InChIKey is COUIJFFOVNSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-6-14-12-9-13-11(5-3-7-15-13)8-10(12)4-1/h8-9H,1-7H2.
What are the key properties of 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine?
3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine has a molecular weight of 204.27 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,9-hexahydro-2H-pyrano[3,2-h][1]benzoxepine is sourced from PubChem (CID 609172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).