methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate

C21H32O3 — CID 102122115

IUPACmethyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1
InChIInChI=1S/C21H32O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h10,13-15,17-18H,5-9,11-12H2,1-4H3/t15-,17+,18-,20+,21+/m0/s1
InChIKeyWRHCVRFRGNAASQ-WYBOHUHJSA-N
MW332.48 g/mol
LogP5.24
Rot. Bonds4

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

methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate (PubChem CID 102122115) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
PubChem CID102122115
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1
InChIInChI=1S/C21H32O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h10,13-15,17-18H,5-9,11-12H2,1-4H3/t15-,17+,18-,20+,21+/m0/s1
InChIKeyWRHCVRFRGNAASQ-WYBOHUHJSA-N
XLogP5.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-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 (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate (CID 102122115) is methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate is COC(=O)[C@H]1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCc1ccoc1.
What is the InChIKey of methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate?
The InChIKey is WRHCVRFRGNAASQ-WYBOHUHJSA-N. The full InChI is InChI=1S/C21H32O3/c1-15-8-11-21(3)17(19(22)23-4)6-5-7-18(21)20(15,2)12-9-16-10-13-24-14-16/h10,13-15,17-18H,5-9,11-12H2,1-4H3/t15-,17+,18-,20+,21+/m0/s1.
What are the key properties of methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate?
methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 102122115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).