(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran

C16H26O — CID 11994692

IUPAC(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)C=CC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@@H]21
InChIInChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h5,8,12-13H,6-7,9-11H2,1-4H3/t12-,13-,15-,16+/m0/s1
InChIKeyRHLJBIUEKGXVEU-DARAHFNDSA-N
MW234.38 g/mol
LogP4.18
Rot. Bonds

About (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran

(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran (PubChem CID 11994692) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran
PubChem CID11994692
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)C=CC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@@H]21
InChIInChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h5,8,12-13H,6-7,9-11H2,1-4H3/t12-,13-,15-,16+/m0/s1
InChIKeyRHLJBIUEKGXVEU-DARAHFNDSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran with MolForge

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Related Compounds

(3aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2,4,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran
CID 10955508
cis-Cadinene ether
CID 162969157
trans-Cadinene ether
CID 163190980
(3aS,3bR,9aR,9bS,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
CID 53742491
(3aS,3bR,9aR,9bR,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
CID 57117677
(3aS,3bR,4E,5Z,9aR,9bS,11aS)-4,5-bis(fluoromethylidene)-9a,11a-dimethyl-2,3,3a,3b,7,8,9,9b,10,11-decahydronaphtho[2,1-e][1]benzofuran
CID 88394313
11-epi-6,12-Epoxyspiroax-4-ene
CID 91747415
(3aS,5aR,9aR,9bS)-3a,9a-dimethyl-1,2,4,5,5a,6,9,9b-octahydrobenzo[e][1]benzofuran
CID 102394791
(3aR,5aS,6S,9aS,9bR)-6-ethenyl-3a,9a-dimethyl-1,2,4,5,5a,6,7,8,9,9b-decahydrobenzo[e][1]benzofuran
CID 134966198
(1R,3S,4S,7S,8R,10S,11S,12S)-6,7,8,12-tetramethyl-13-oxatetracyclo[8.2.1.03,8.04,11]tridec-5-ene
CID 162974148
6,12-Epoxyspiroax-4-ene
CID 6428361
(-)-5,11-Epoxy-4 alpha,5 beta,10 alpha-eudesm-1-ene
CID 91748894

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran (CID 11994692) is (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran is CC1(C)C=CC[C@@]2(C)[C@H]1CC[C@@]1(C)OCC[C@@H]21.
What is the InChIKey of (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
The InChIKey is RHLJBIUEKGXVEU-DARAHFNDSA-N. The full InChI is InChI=1S/C16H26O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h5,8,12-13H,6-7,9-11H2,1-4H3/t12-,13-,15-,16+/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran?
(3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran has a molecular weight of 234.38 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,9,9b-hexahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 11994692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).