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

C21H30O5 — CID 71731348

IUPACmethyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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)C[C@H](O)[C@@]12C
InChIInChI=1S/C21H30O5/c1-13-12-17(22)21(3)15(19(24)25-4)6-5-7-16(21)20(13,2)10-8-14-9-11-26-18(14)23/h6,9,13,16-17,22H,5,7-8,10-12H2,1-4H3/t13-,16-,17+,20+,21+/m1/s1
InChIKeyIYHHMBGPOPKMEP-JIVFAJJISA-N
MW362.47 g/mol
LogP3.17
Rot. Bonds4

About methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 71731348) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID71731348
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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)C[C@H](O)[C@@]12C
InChIInChI=1S/C21H30O5/c1-13-12-17(22)21(3)15(19(24)25-4)6-5-7-16(21)20(13,2)10-8-14-9-11-26-18(14)23/h6,9,13,16-17,22H,5,7-8,10-12H2,1-4H3/t13-,16-,17+,20+,21+/m1/s1
InChIKeyIYHHMBGPOPKMEP-JIVFAJJISA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 71731348) is methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-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)C[C@H](O)[C@@]12C.
What is the InChIKey of methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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 IYHHMBGPOPKMEP-JIVFAJJISA-N. The full InChI is InChI=1S/C21H30O5/c1-13-12-17(22)21(3)15(19(24)25-4)6-5-7-16(21)20(13,2)10-8-14-9-11-26-18(14)23/h6,9,13,16-17,22H,5,7-8,10-12H2,1-4H3/t13-,16-,17+,20+,21+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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,8S,8aR)-8-hydroxy-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 362.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-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 71731348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).