3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol

C16H28O2 — CID 57019683

IUPAC3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
SMILESCC1(C)CCCC2(C)C1CCC1(C)OCCC12O
InChIInChI=1S/C16H28O2/c1-13(2)7-5-8-14(3)12(13)6-9-15(4)16(14,17)10-11-18-15/h12,17H,5-11H2,1-4H3
InChIKeyBERKMPSJMDPVEW-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.52
Rot. Bonds

About 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol

3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol (PubChem CID 57019683) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol.

Molecular Properties

Compound Name3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
PubChem CID57019683
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
SMILESCC1(C)CCCC2(C)C1CCC1(C)OCCC12O
InChIInChI=1S/C16H28O2/c1-13(2)7-5-8-14(3)12(13)6-9-15(4)16(14,17)10-11-18-15/h12,17H,5-11H2,1-4H3
InChIKeyBERKMPSJMDPVEW-UHFFFAOYSA-N
XLogP3.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol with MolForge

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Related Compounds

(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
2,6,6,10,11-pentamethyl-14-oxatetracyclo[9.2.1.01,10.02,7]tetradecane
CID 539256
(3aR,5aS,9aS,9bR)-9b-fluoro-3a-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 46218502
(4aS,7R,8aR)-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxetane]
CID 134927611
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437
(1R,3aS,7aR)-1-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-ol
CID 10106081
2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undecan-2-ol
CID 538946
(1S,2S,6S,7S)-6-methyltricyclo[4.4.0.02,7]decane-1,2-diol
CID 11745263
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 19873304
(1'S,2'S,7'S,10'R,13'S,15'S)-2',6',6',13'-tetramethylspiro[1,3-dioxolane-2,12'-pentacyclo[11.2.1.01,10.02,7.010,15]hexadecane]
CID 177487653
(1S,2S,7S,10R,11S,12R)-2,6,6,10,12-pentamethyltetracyclo[10.2.1.01,10.02,7]pentadecan-11-ol
CID 7002179
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366

Frequently Asked Questions

What is the IUPAC name of 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol?
The IUPAC name of 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol (CID 57019683) is 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol.
What is the SMILES notation for 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol?
The canonical SMILES for 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol is CC1(C)CCCC2(C)C1CCC1(C)OCCC12O.
What is the InChIKey of 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol?
The InChIKey is BERKMPSJMDPVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)7-5-8-14(3)12(13)6-9-15(4)16(14,17)10-11-18-15/h12,17H,5-11H2,1-4H3.
What are the key properties of 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol?
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol has a molecular weight of 252.40 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol is sourced from PubChem (CID 57019683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).