(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran

C17H30O — CID 169186803

IUPAC(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CCO[C@@]3(C)CCC12C
InChIInChI=1S/C17H30O/c1-14(2)8-6-9-15(3)13-7-12-18-16(13,4)10-11-17(14,15)5/h13H,6-12H2,1-5H3/t13-,15+,16-,17?/m0/s1
InChIKeyPDAZXMWFMCUCQC-FZVDNZMDSA-N
MW250.43 g/mol
LogP4.80
Rot. Bonds

About (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran

(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (PubChem CID 169186803) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
PubChem CID169186803
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CCO[C@@]3(C)CCC12C
InChIInChI=1S/C17H30O/c1-14(2)8-6-9-15(3)13-7-12-18-16(13,4)10-11-17(14,15)5/h13H,6-12H2,1-5H3/t13-,15+,16-,17?/m0/s1
InChIKeyPDAZXMWFMCUCQC-FZVDNZMDSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran with MolForge

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Related Compounds

(3aR,5aS,9aR,9bR)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran
CID 58426114
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-chromene
CID 19873304
(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
CID 100982588
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
9-chloro-4,4-dimethyl-6-oxaspiro[4.5]decane
CID 79863526
(3aR,7aR)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 11469119
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 124636274
(3aS,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 67917658
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 67917599

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The IUPAC name of (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran (CID 169186803) is (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran.
What is the SMILES notation for (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The canonical SMILES for (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is CC1(C)CCC[C@]2(C)[C@@H]3CCO[C@@]3(C)CCC12C.
What is the InChIKey of (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
The InChIKey is PDAZXMWFMCUCQC-FZVDNZMDSA-N. The full InChI is InChI=1S/C17H30O/c1-14(2)8-6-9-15(3)13-7-12-18-16(13,4)10-11-17(14,15)5/h13H,6-12H2,1-5H3/t13-,15+,16-,17?/m0/s1.
What are the key properties of (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran?
(3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran has a molecular weight of 250.43 g/mol, XLogP of 4.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bS)-3a,5a,6,6,9a-pentamethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran is sourced from PubChem (CID 169186803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).