(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine

C15H22O2 — CID 102078108

IUPAC(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine
SMILESCC1(C)C=CC[C@]2(C)O[C@H]3COCC3=CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)13(14)6-5-11-9-16-10-12(11)17-15/h4-5,7,12-13H,6,8-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyVSXJRQBXANALRR-YDHLFZDLSA-N
MW234.34 g/mol
LogP3.09
Rot. Bonds

About (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine

(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine (PubChem CID 102078108) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine.

Molecular Properties

Compound Name(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine
PubChem CID102078108
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine
SMILESCC1(C)C=CC[C@]2(C)O[C@H]3COCC3=CC[C@@H]12
InChIInChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)13(14)6-5-11-9-16-10-12(11)17-15/h4-5,7,12-13H,6,8-10H2,1-3H3/t12-,13-,15-/m0/s1
InChIKeyVSXJRQBXANALRR-YDHLFZDLSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine with MolForge

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Related Compounds

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5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
CID 134928349
Actinidol ethyl ether (isomer I)
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2,8,8-Trimethyl-7-prop-1-enyl-6-oxabicyclo[3.2.1]oct-2-ene
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CID 73945303
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CID 101084232
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1,9-Dimethyl-2,6-dioxaspiro[4.5]dec-8-ene
CID 102531158
(1R,5S,7R)-2,8,8-trimethyl-7-[(E)-prop-1-enyl]-6-oxabicyclo[3.2.1]oct-2-ene
CID 162895218

Frequently Asked Questions

What is the IUPAC name of (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine?
The IUPAC name of (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine (CID 102078108) is (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine.
What is the SMILES notation for (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine?
The canonical SMILES for (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine is CC1(C)C=CC[C@]2(C)O[C@H]3COCC3=CC[C@@H]12.
What is the InChIKey of (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine?
The InChIKey is VSXJRQBXANALRR-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)13(14)6-5-11-9-16-10-12(11)17-15/h4-5,7,12-13H,6,8-10H2,1-3H3/t12-,13-,15-/m0/s1.
What are the key properties of (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine?
(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine has a molecular weight of 234.34 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine is sourced from PubChem (CID 102078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).