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

C16H26O2 — CID 100982588

IUPAC(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
SMILESC[C@]1(C=O)CCC[C@@]2(C)C1CC[C@@]1(C)OCC[C@@H]12
InChIInChI=1S/C16H26O2/c1-14(11-17)7-4-8-15(2)12(14)5-9-16(3)13(15)6-10-18-16/h11-13H,4-10H2,1-3H3/t12?,13-,14-,15+,16-/m1/s1
InChIKeyQJVAYBVTCXMUCR-KMVIYXDESA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds1

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

(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde (PubChem CID 100982588) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
PubChem CID100982588
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde
SMILESC[C@]1(C=O)CCC[C@@]2(C)C1CC[C@@]1(C)OCC[C@@H]12
InChIInChI=1S/C16H26O2/c1-14(11-17)7-4-8-15(2)12(14)5-9-16(3)13(15)6-10-18-16/h11-13H,4-10H2,1-3H3/t12?,13-,14-,15+,16-/m1/s1
InChIKeyQJVAYBVTCXMUCR-KMVIYXDESA-N
XLogP3.59
TPSA26.30 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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

(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
(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
(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,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
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 529648
(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
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;1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 157371004
(1S,4R,5R,9S,10S,12R,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 163180520
[(1R,4R,9R,10S,13R,14R)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 90937654
13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 72829558

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The IUPAC name of (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) is (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde.
What is the SMILES notation for (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The canonical SMILES for (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde is C[C@]1(C=O)CCC[C@@]2(C)C1CC[C@@]1(C)OCC[C@@H]12.
What is the InChIKey of (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
The InChIKey is QJVAYBVTCXMUCR-KMVIYXDESA-N. The full InChI is InChI=1S/C16H26O2/c1-14(11-17)7-4-8-15(2)12(14)5-9-16(3)13(15)6-10-18-16/h11-13H,4-10H2,1-3H3/t12?,13-,14-,15+,16-/m1/s1.
What are the key properties of (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde?
(3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde has a molecular weight of 250.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,9aS,9bR)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-6-carbaldehyde is sourced from PubChem (CID 100982588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).