methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

C21H30O4 — CID 14037454

IUPACmethyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-14-8-11-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)12-9-15-10-13-25-18(15)22/h6,10,14,17H,5,7-9,11-13H2,1-4H3/t14-,17-,20+,21+/m1/s1
InChIKeySIFADWAWFOYYKC-LPNJYYIDSA-N
MW346.47 g/mol
LogP4.20
Rot. Bonds4

About methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate

methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 14037454) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID14037454
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-14-8-11-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)12-9-15-10-13-25-18(15)22/h6,10,14,17H,5,7-9,11-13H2,1-4H3/t14-,17-,20+,21+/m1/s1
InChIKeySIFADWAWFOYYKC-LPNJYYIDSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate 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 methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 14037454) is methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=CCOC3=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is SIFADWAWFOYYKC-LPNJYYIDSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-8-11-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)12-9-15-10-13-25-18(15)22/h6,10,14,17H,5,7-9,11-13H2,1-4H3/t14-,17-,20+,21+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 14037454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).