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

C21H30O4 — CID 14807572

IUPACmethyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@H]2[C@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3/t14-,16+,18+,20-,21+/m1/s1
InChIKeyJSKOGQSOLMLOJZ-FPHIRRGYSA-N
MW346.47 g/mol
LogP4.13
Rot. Bonds4

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

methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 14807572) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID14807572
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)C[C@H]2[C@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3/t14-,16+,18+,20-,21+/m1/s1
InChIKeyJSKOGQSOLMLOJZ-FPHIRRGYSA-N
XLogP4.13
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-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 (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 14807572) is methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=C[C@H](O)C[C@H]2[C@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C.
What is the InChIKey of methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is JSKOGQSOLMLOJZ-FPHIRRGYSA-N. The full InChI is InChI=1S/C21H30O4/c1-14-5-8-21(3)17(19(23)24-4)11-16(22)12-18(21)20(14,2)9-6-15-7-10-25-13-15/h7,10-11,13-14,16,18,22H,5-6,8-9,12H2,1-4H3/t14-,16+,18+,20-,21+/m1/s1.
What are the key properties of methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 14807572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).