[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate

C27H38O4 — CID 67859396

IUPAC[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1
InChIInChI=1S/C27H38O4/c1-7-24(28)30-21-12-13-22(31-25(29)8-2)20(16-21)17-27(6)19(4)14-15-26(5)18(3)10-9-11-23(26)27/h10,12-13,16,19,23H,7-9,11,14-15,17H2,1-6H3/t19-,23+,26+,27+/m0/s1
InChIKeyXCYNCWSFEDLASD-OLIRRTGVSA-N
MW426.60 g/mol
LogP6.66
Rot. Bonds6

About [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate

[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate (PubChem CID 67859396) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate.

Molecular Properties

Compound Name[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate
PubChem CID67859396
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate
SMILESCCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1
InChIInChI=1S/C27H38O4/c1-7-24(28)30-21-12-13-22(31-25(29)8-2)20(16-21)17-27(6)19(4)14-15-26(5)18(3)10-9-11-23(26)27/h10,12-13,16,19,23H,7-9,11,14-15,17H2,1-6H3/t19-,23+,26+,27+/m0/s1
InChIKeyXCYNCWSFEDLASD-OLIRRTGVSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate?
The IUPAC name of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate (CID 67859396) is [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate.
What is the SMILES notation for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate?
The canonical SMILES for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate is CCC(=O)Oc1ccc(OC(=O)CC)c(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@@H]23)c1.
What is the InChIKey of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate?
The InChIKey is XCYNCWSFEDLASD-OLIRRTGVSA-N. The full InChI is InChI=1S/C27H38O4/c1-7-24(28)30-21-12-13-22(31-25(29)8-2)20(16-21)17-27(6)19(4)14-15-26(5)18(3)10-9-11-23(26)27/h10,12-13,16,19,23H,7-9,11,14-15,17H2,1-6H3/t19-,23+,26+,27+/m0/s1.
What are the key properties of [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate?
[3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate has a molecular weight of 426.60 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-propanoyloxyphenyl] propanoate is sourced from PubChem (CID 67859396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).