(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene

C20H32 — CID 163467052

IUPAC(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene
SMILESCC[C@@H](C)[C@@]1(C)C[C@H]2[C@@H](C)[C@@]23C=CC[C@H](C)[C@]32C[C@@]21C
InChIInChI=1S/C20H32/c1-7-13(2)17(5)11-16-15(4)19(16)10-8-9-14(3)20(19)12-18(17,20)6/h8,10,13-16H,7,9,11-12H2,1-6H3/t13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyBTMPMCBJUDZXAS-FWMLDDLOSA-N
MW272.48 g/mol
LogP5.69
Rot. Bonds2

About (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene

(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene (PubChem CID 163467052) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene.

Molecular Properties

Compound Name(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene
PubChem CID163467052
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene
SMILESCC[C@@H](C)[C@@]1(C)C[C@H]2[C@@H](C)[C@@]23C=CC[C@H](C)[C@]32C[C@@]21C
InChIInChI=1S/C20H32/c1-7-13(2)17(5)11-16-15(4)19(16)10-8-9-14(3)20(19)12-18(17,20)6/h8,10,13-16H,7,9,11-12H2,1-6H3/t13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyBTMPMCBJUDZXAS-FWMLDDLOSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene?
The IUPAC name of (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene (CID 163467052) is (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene.
What is the SMILES notation for (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene?
The canonical SMILES for (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene is CC[C@@H](C)[C@@]1(C)C[C@H]2[C@@H](C)[C@@]23C=CC[C@H](C)[C@]32C[C@@]21C.
What is the InChIKey of (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene?
The InChIKey is BTMPMCBJUDZXAS-FWMLDDLOSA-N. The full InChI is InChI=1S/C20H32/c1-7-13(2)17(5)11-16-15(4)19(16)10-8-9-14(3)20(19)12-18(17,20)6/h8,10,13-16H,7,9,11-12H2,1-6H3/t13-,14+,15-,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene?
(1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene has a molecular weight of 272.48 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6S,7R,8S,12S)-4-[(2R)-butan-2-yl]-3,4,7,12-tetramethyltetracyclo[6.4.0.01,3.06,8]dodec-9-ene is sourced from PubChem (CID 163467052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).