(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran

C21H34O — CID 157170583

IUPAC(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran
SMILESC=C1O[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2/C1=C/C(C)C
InChIInChI=1S/C21H34O/c1-14(2)13-16-15(3)22-21(7)12-9-17-19(4,5)10-8-11-20(17,6)18(16)21/h13-14,17-18H,3,8-12H2,1-2,4-7H3/b16-13+/t17-,18+,20-,21+/m1/s1
InChIKeyPHDJEBCITCGVOL-SUCHKRATSA-N
MW302.50 g/mol
LogP6.11
Rot. Bonds1

About (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran

(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran (PubChem CID 157170583) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran
PubChem CID157170583
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran
SMILESC=C1O[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2/C1=C/C(C)C
InChIInChI=1S/C21H34O/c1-14(2)13-16-15(3)22-21(7)12-9-17-19(4,5)10-8-11-20(17,6)18(16)21/h13-14,17-18H,3,8-12H2,1-2,4-7H3/b16-13+/t17-,18+,20-,21+/m1/s1
InChIKeyPHDJEBCITCGVOL-SUCHKRATSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1Z,3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-1-[[(2S)-4-methyl-5-methylidene-2H-furan-2-yl]oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
CID 118406301
(1E,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-1-[(4-methyl-5-methylidene-2H-furan-2-yl)oxymethylidene]-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran-2-one
CID 118406298
(3S,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 10039893
(3S,4aR,6aR,10aR,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 11872219
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924
(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
CID 71447333
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(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
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250
(2R,3S,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-2-ol
CID 14240412

Frequently Asked Questions

What is the IUPAC name of (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran?
The IUPAC name of (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran (CID 157170583) is (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran.
What is the SMILES notation for (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran?
The canonical SMILES for (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran is C=C1O[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2/C1=C/C(C)C.
What is the InChIKey of (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran?
The InChIKey is PHDJEBCITCGVOL-SUCHKRATSA-N. The full InChI is InChI=1S/C21H34O/c1-14(2)13-16-15(3)22-21(7)12-9-17-19(4,5)10-8-11-20(17,6)18(16)21/h13-14,17-18H,3,8-12H2,1-2,4-7H3/b16-13+/t17-,18+,20-,21+/m1/s1.
What are the key properties of (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran?
(1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran has a molecular weight of 302.50 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3aS,5aR,9aR,9bR)-3a,6,6,9a-tetramethyl-2-methylidene-1-(2-methylpropylidene)-5,5a,7,8,9,9b-hexahydro-4H-benzo[e][1]benzofuran is sourced from PubChem (CID 157170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).