(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene

C16H26 — CID 11241437

IUPAC(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
SMILESC=C1[C@H]2CCC(C)=C[C@H]2C(C)(C)CC[C@@H]1C
InChIInChI=1S/C16H26/c1-11-6-7-14-13(3)12(2)8-9-16(4,5)15(14)10-11/h10,12,14-15H,3,6-9H2,1-2,4-5H3/t12-,14+,15+/m0/s1
InChIKeyYMCJNTJDSOESFI-NWANDNLSSA-N
MW218.38 g/mol
LogP4.97
Rot. Bonds

About (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene

(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene (PubChem CID 11241437) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene.

Molecular Properties

Compound Name(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
PubChem CID11241437
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
SMILESC=C1[C@H]2CCC(C)=C[C@H]2C(C)(C)CC[C@@H]1C
InChIInChI=1S/C16H26/c1-11-6-7-14-13(3)12(2)8-9-16(4,5)15(14)10-11/h10,12,14-15H,3,6-9H2,1-2,4-5H3/t12-,14+,15+/m0/s1
InChIKeyYMCJNTJDSOESFI-NWANDNLSSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
CID 75226749
ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
CID 10869094
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
CID 162911618
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
(2R,4aR,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-2-ol
CID 10932014
(1S,4R,4aS,8aR)-1,6-dimethyl-4-prop-1-en-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163063171
6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 22216621
cis-(1S,5R)-2,2,5-trimethylcyclopentan-1-ol
CID 101036298

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene?
The IUPAC name of (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene (CID 11241437) is (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene.
What is the SMILES notation for (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene?
The canonical SMILES for (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene is C=C1[C@H]2CCC(C)=C[C@H]2C(C)(C)CC[C@@H]1C.
What is the InChIKey of (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene?
The InChIKey is YMCJNTJDSOESFI-NWANDNLSSA-N. The full InChI is InChI=1S/C16H26/c1-11-6-7-14-13(3)12(2)8-9-16(4,5)15(14)10-11/h10,12,14-15H,3,6-9H2,1-2,4-5H3/t12-,14+,15+/m0/s1.
What are the key properties of (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene?
(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene has a molecular weight of 218.38 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene is sourced from PubChem (CID 11241437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).