(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene

C22H29Br — CID 10785553

IUPAC(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene
SMILESCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/[C@H]2C[C@H]3CC=C(Br)[C@H]1[C@H](C3)C2
InChIInChI=1S/C22H29Br/c1-22-10-13-4-14(11-22)8-17(7-13)21(22)20-16-6-12-2-3-18(23)19(20)15(5-12)9-16/h3,12-17,19H,2,4-11H2,1H3/b21-20+/t12-,13-,14+,15+,16-,17?,19+,22?/m0/s1
InChIKeyPIORMYXVGAMXIU-OTVVXPHXSA-N
MW373.38 g/mol
LogP6.47
Rot. Bonds

About (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene

(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene (PubChem CID 10785553) has the molecular formula C22H29Br and a molecular weight of 373.38 g/mol. Its IUPAC name is (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene.

Molecular Properties

Compound Name(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene
PubChem CID10785553
Molecular FormulaC22H29Br
Molecular Weight373.38 g/mol
Exact Mass372.15
IUPAC Name(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene
SMILESCC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/[C@H]2C[C@H]3CC=C(Br)[C@H]1[C@H](C3)C2
InChIInChI=1S/C22H29Br/c1-22-10-13-4-14(11-22)8-17(7-13)21(22)20-16-6-12-2-3-18(23)19(20)15(5-12)9-16/h3,12-17,19H,2,4-11H2,1H3/b21-20+/t12-,13-,14+,15+,16-,17?,19+,22?/m0/s1
InChIKeyPIORMYXVGAMXIU-OTVVXPHXSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene with MolForge

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Related Compounds

(2E,5R,7S)-1-methyl-2-[(5R,7S)-1-methyl-2-adamantylidene]adamantane
CID 101019759
1-methyladamantan-2-ol
CID 12697517
(7S)-N-iodo-1-methyladamantan-2-amine
CID 154931045
(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-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
CID 67050380
2-(4-bromophenyl)adamantan-1-amine
CID 10018007
2-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)adamantan-1-amine
CID 175762891
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
(2S,7S)-1,2-bis(5-bromo-2-methoxyphenyl)adamantane
CID 169434565
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
1-aminoadamantan-2-ol
CID 12563267

Frequently Asked Questions

What is the IUPAC name of (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene?
The IUPAC name of (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) is (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene.
What is the SMILES notation for (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene?
The canonical SMILES for (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene is CC12C[C@@H]3CC(C[C@@H](C3)C1)/C2=C1/[C@H]2C[C@H]3CC=C(Br)[C@H]1[C@H](C3)C2.
What is the InChIKey of (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene?
The InChIKey is PIORMYXVGAMXIU-OTVVXPHXSA-N. The full InChI is InChI=1S/C22H29Br/c1-22-10-13-4-14(11-22)8-17(7-13)21(22)20-16-6-12-2-3-18(23)19(20)15(5-12)9-16/h3,12-17,19H,2,4-11H2,1H3/b21-20+/t12-,13-,14+,15+,16-,17?,19+,22?/m0/s1.
What are the key properties of (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene?
(1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene has a molecular weight of 373.38 g/mol, XLogP of 6.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,3S,7S,9R)-4-bromo-2-[(5S,7R)-1-methyl-2-adamantylidene]tricyclo[5.3.1.03,9]undec-4-ene is sourced from PubChem (CID 10785553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).