[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

C24H40O2 — CID 59886600

IUPAC[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(C)C)[C@]21C
InChIInChI=1S/C24H40O2/c1-9-23(6,7)22(25)26-21-15-17(4)14-19-12-11-18(5)20(24(19,21)8)13-10-16(2)3/h11-12,14,16-18,20-21H,9-10,13,15H2,1-8H3/t17-,18-,20-,21-,24-/m0/s1
InChIKeyGYIUBXYTJDZFKI-JHCRBYMJSA-N
MW360.58 g/mol
LogP6.57
Rot. Bonds6

About [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 59886600) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID59886600
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(C)C)[C@]21C
InChIInChI=1S/C24H40O2/c1-9-23(6,7)22(25)26-21-15-17(4)14-19-12-11-18(5)20(24(19,21)8)13-10-16(2)3/h11-12,14,16-18,20-21H,9-10,13,15H2,1-8H3/t17-,18-,20-,21-,24-/m0/s1
InChIKeyGYIUBXYTJDZFKI-JHCRBYMJSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate (CID 59886600) is [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(C)C)[C@]21C.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is GYIUBXYTJDZFKI-JHCRBYMJSA-N. The full InChI is InChI=1S/C24H40O2/c1-9-23(6,7)22(25)26-21-15-17(4)14-19-12-11-18(5)20(24(19,21)8)13-10-16(2)3/h11-12,14,16-18,20-21H,9-10,13,15H2,1-8H3/t17-,18-,20-,21-,24-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 360.58 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3,7,8a-trimethyl-8-(3-methylbutyl)-2,3,7,8-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59886600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).