(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran

C16H22O — CID 122676920

IUPAC(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran
SMILESC=C1OC2CC3(C)CCCC(=C)[C@@H]3CC2=C1C
InChIInChI=1S/C16H22O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h14-15H,1,3,5-9H2,2,4H3/t14-,15?,16?/m0/s1
InChIKeyUDNIBTBNJDZESW-FHERZECASA-N
MW230.35 g/mol
LogP4.37
Rot. Bonds

About (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran

(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran (PubChem CID 122676920) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran
PubChem CID122676920
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran
SMILESC=C1OC2CC3(C)CCCC(=C)[C@@H]3CC2=C1C
InChIInChI=1S/C16H22O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h14-15H,1,3,5-9H2,2,4H3/t14-,15?,16?/m0/s1
InChIKeyUDNIBTBNJDZESW-FHERZECASA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran with MolForge

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Related Compounds

(4aR,8aR,9aS)-9a-methoxy-3,8a-dimethyl-2-methylidene-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1]benzofuran
CID 163027643
Eudesma-4(15),7-dien-3-beta-yl methyl ether
CID 91747514
(3aR,5aS,7S,9aS)-3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 11172704
(2S,3aR,5aS,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 21729134
(2R,3aR,5aS,9aS,9bR)-2-[(E)-but-2-en-2-yl]-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 21729135
(3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 177436981
(3aS,5aS,9aS)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 177475513
(3aR,5aS,9aR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 177547589
(3aS,5aS,9aR)-3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 177580611
3a,6,6,9a-tetramethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 19736364
3a,6,6,7,9a-pentamethyl-4,5,5a,7,8,9-hexahydro-2H-benzo[e][1]benzofuran
CID 23205311
(10R,12R)-17-ethenyl-3-methoxy-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthrene
CID 53636935

Frequently Asked Questions

What is the IUPAC name of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran?
The IUPAC name of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran (CID 122676920) is (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran.
What is the SMILES notation for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran?
The canonical SMILES for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran is C=C1OC2CC3(C)CCCC(=C)[C@@H]3CC2=C1C.
What is the InChIKey of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran?
The InChIKey is UDNIBTBNJDZESW-FHERZECASA-N. The full InChI is InChI=1S/C16H22O/c1-10-6-5-7-16(4)9-15-13(8-14(10)16)11(2)12(3)17-15/h14-15H,1,3,5-9H2,2,4H3/t14-,15?,16?/m0/s1.
What are the key properties of (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran?
(4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran has a molecular weight of 230.35 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,8a-dimethyl-2,5-dimethylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran is sourced from PubChem (CID 122676920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).