5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

C16H26O2 — CID 143811684

IUPAC5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESC1CC(C2CCC3COCC3C2)CC2COCC12
InChIInChI=1S/C16H26O2/c1-3-13-7-17-9-15(13)5-11(1)12-2-4-14-8-18-10-16(14)6-12/h11-16H,1-10H2
InChIKeyBKVDUNYUSVCRCQ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.11
Rot. Bonds1

About 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran

5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (PubChem CID 143811684) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.

Molecular Properties

Compound Name5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
PubChem CID143811684
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
SMILESC1CC(C2CCC3COCC3C2)CC2COCC12
InChIInChI=1S/C16H26O2/c1-3-13-7-17-9-15(13)5-11(1)12-2-4-14-8-18-10-16(14)6-12/h11-16H,1-10H2
InChIKeyBKVDUNYUSVCRCQ-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran 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

ethane;3-oxabicyclo[3.1.0]hexane
CID 177000090
(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 167189775
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decane
CID 58077971
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
7-cyclohexyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154967101
5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 123136118
5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane
CID 164925413
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
3,3a,4,5,6,7,8,8a-octahydro-1H-furo[3,4-d]azepine
CID 83669058
3-(3-bromocyclopentyl)oxane
CID 107137872
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The IUPAC name of 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran (CID 143811684) is 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran.
What is the SMILES notation for 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The canonical SMILES for 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is C1CC(C2CCC3COCC3C2)CC2COCC12.
What is the InChIKey of 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
The InChIKey is BKVDUNYUSVCRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-13-7-17-9-15(13)5-11(1)12-2-4-14-8-18-10-16(14)6-12/h11-16H,1-10H2.
What are the key properties of 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran?
5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran has a molecular weight of 250.38 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran is sourced from PubChem (CID 143811684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).