(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane

C22H32 — CID 101019759

IUPAC(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
SMILESCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/C2C[C@@H]3C[C@H](C2)CC1(C)C3
InChIInChI=1S/C22H32/c1-21-9-13-3-14(10-21)6-17(5-13)19(21)20-18-7-15-4-16(8-18)12-22(20,2)11-15/h13-18H,3-12H2,1-2H3/b20-19+/t13-,14+,15-,16+,17?,18?,21?,22?
InChIKeyFWVSYUFXTIUZDL-RIRNUEDDSA-N
MW296.50 g/mol
LogP5.98
Rot. Bonds

About (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane

(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane (PubChem CID 101019759) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane.

Molecular Properties

Compound Name(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
PubChem CID101019759
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
SMILESCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/C2C[C@@H]3C[C@H](C2)CC1(C)C3
InChIInChI=1S/C22H32/c1-21-9-13-3-14(10-21)6-17(5-13)19(21)20-18-7-15-4-16(8-18)12-22(20,2)11-15/h13-18H,3-12H2,1-2H3/b20-19+/t13-,14+,15-,16+,17?,18?,21?,22?
InChIKeyFWVSYUFXTIUZDL-RIRNUEDDSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.98
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

(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene
CID 10785553
(8S,10R,13Z,17S,19R)-heptacyclo[15.3.1.16,10.18,12.115,19.01,14.06,13]tetracos-13-ene
CID 177433784
1-methyladamantan-2-ol
CID 12697517
adamantane;1-methyladamantane
CID 53425859
(3R,5S)-1-methyl-4-methylideneadamantane
CID 10034924
3,7-dimethyl-3,7-bis(4-methylphenyl)bicyclo[3.3.1]nonane
CID 143365139
3,7-dimethyl-3-(4-methylphenyl)bicyclo[3.3.1]nonane
CID 142150473
N-methyladamantan-1-amine
CID 19476
2-(1-adamantyl)aziridine
CID 118589870
1,11-dimethyl-13-thiahexacyclo[9.6.1.13,7.15,9.02,10.012,17]icos-2(10)-ene-16,18-dione
CID 137490755
1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
CID 67050380
1-bromo-2-methylideneadamantane
CID 15642463

Frequently Asked Questions

What is the IUPAC name of (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane?
The IUPAC name of (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane (CID 101019759) is (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane.
What is the SMILES notation for (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane?
The canonical SMILES for (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane is CC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/C2C[C@@H]3C[C@H](C2)CC1(C)C3.
What is the InChIKey of (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane?
The InChIKey is FWVSYUFXTIUZDL-RIRNUEDDSA-N. The full InChI is InChI=1S/C22H32/c1-21-9-13-3-14(10-21)6-17(5-13)19(21)20-18-7-15-4-16(8-18)12-22(20,2)11-15/h13-18H,3-12H2,1-2H3/b20-19+/t13-,14+,15-,16+,17?,18?,21?,22?.
What are the key properties of (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane?
(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane has a molecular weight of 296.50 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane is sourced from PubChem (CID 101019759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).