(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

C17H30O — CID 67917599

IUPAC(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESC[C@H]1CCC2(C)[C@@H](CC[C@]3(C)OCC[C@@H]23)C1(C)C
InChIInChI=1S/C17H30O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16?,17-/m0/s1
InChIKeyAPQHCJWSYDRBBP-NKDAQMDYSA-N
MW250.43 g/mol
LogP4.65
Rot. Bonds

About (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 67917599) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID67917599
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESC[C@H]1CCC2(C)[C@@H](CC[C@]3(C)OCC[C@@H]23)C1(C)C
InChIInChI=1S/C17H30O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16?,17-/m0/s1
InChIKeyAPQHCJWSYDRBBP-NKDAQMDYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (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) is (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is C[C@H]1CCC2(C)[C@@H](CC[C@]3(C)OCC[C@@H]23)C1(C)C.
What is the InChIKey of (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is APQHCJWSYDRBBP-NKDAQMDYSA-N. The full InChI is InChI=1S/C17H30O/c1-12-6-9-16(4)13(15(12,2)3)7-10-17(5)14(16)8-11-18-17/h12-14H,6-11H2,1-5H3/t12-,13-,14-,16?,17-/m0/s1.
What are the key properties of (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 250.43 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,7S,9bS)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 67917599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).