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

C17H30O — CID 67917658

IUPAC(3aS,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESC[C@H]1CC[C@@]2(C)C3CCO[C@@]3(C)CC[C@@H]2C1(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-HFUOURATSA-N
MW250.43 g/mol
LogP4.65
Rot. Bonds

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

(3aS,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 67917658) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (3aS,5aR,7S,9aR)-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,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID67917658
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(3aS,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESC[C@H]1CC[C@@]2(C)C3CCO[C@@]3(C)CC[C@@H]2C1(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-HFUOURATSA-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,5aR,7S,9aR)-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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Related Compounds

(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
(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
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(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,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one;3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran;3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 159370591
(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
(7aR)-5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 144757851
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
CID 21136301

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,7S,9aR)-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,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) is (3aS,5aR,7S,9aR)-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,5aR,7S,9aR)-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,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is C[C@H]1CC[C@@]2(C)C3CCO[C@@]3(C)CC[C@@H]2C1(C)C.
What is the InChIKey of (3aS,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is APQHCJWSYDRBBP-HFUOURATSA-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,5aR,7S,9aR)-3a,6,6,7,9a-pentamethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(3aS,5aR,7S,9aR)-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,5aR,7S,9aR)-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 67917658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).