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

C21H34O2 — CID 130319879

IUPAC[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC[C@@H]1[C@@H]2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C21H34O2/c1-7-9-17-15(4)10-11-16-12-14(3)13-18(19(16)17)23-20(22)21(5,6)8-2/h10-12,14-15,17-19H,7-9,13H2,1-6H3/t14-,15-,17-,18?,19-/m0/s1
InChIKeyGEDUPPNZRIICDM-DOSOIMJYSA-N
MW318.50 g/mol
LogP5.54
Rot. Bonds5

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

[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 130319879) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID130319879
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC[C@@H]1[C@@H]2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C21H34O2/c1-7-9-17-15(4)10-11-16-12-14(3)13-18(19(16)17)23-20(22)21(5,6)8-2/h10-12,14-15,17-19H,7-9,13H2,1-6H3/t14-,15-,17-,18?,19-/m0/s1
InChIKeyGEDUPPNZRIICDM-DOSOIMJYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 130319879) is [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCC[C@@H]1[C@@H]2C(=C[C@H](C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C.
What is the InChIKey of [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is GEDUPPNZRIICDM-DOSOIMJYSA-N. The full InChI is InChI=1S/C21H34O2/c1-7-9-17-15(4)10-11-16-12-14(3)13-18(19(16)17)23-20(22)21(5,6)8-2/h10-12,14-15,17-19H,7-9,13H2,1-6H3/t14-,15-,17-,18?,19-/m0/s1.
What are the key properties of [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 318.50 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 130319879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).