[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C22H36O2 — CID 54132163

IUPAC[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)[C@@H]1C2C(=C[C@@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C22H36O2/c1-8-15(4)19-16(5)10-11-17-12-14(3)13-18(20(17)19)24-21(23)22(6,7)9-2/h10-12,14-16,18-20H,8-9,13H2,1-7H3/t14-,15?,16+,18?,19+,20?/m1/s1
InChIKeyNVDBFGJNWCBZBM-OOGDOLKVSA-N
MW332.53 g/mol
LogP5.78
Rot. Bonds5

About [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 54132163) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID54132163
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)[C@@H]1C2C(=C[C@@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C22H36O2/c1-8-15(4)19-16(5)10-11-17-12-14(3)13-18(20(17)19)24-21(23)22(6,7)9-2/h10-12,14-16,18-20H,8-9,13H2,1-7H3/t14-,15?,16+,18?,19+,20?/m1/s1
InChIKeyNVDBFGJNWCBZBM-OOGDOLKVSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 54132163) is [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)[C@@H]1C2C(=C[C@@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C.
What is the InChIKey of [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is NVDBFGJNWCBZBM-OOGDOLKVSA-N. The full InChI is InChI=1S/C22H36O2/c1-8-15(4)19-16(5)10-11-17-12-14(3)13-18(20(17)19)24-21(23)22(6,7)9-2/h10-12,14-16,18-20H,8-9,13H2,1-7H3/t14-,15?,16+,18?,19+,20?/m1/s1.
What are the key properties of [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 332.53 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8S)-8-butan-2-yl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 54132163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).