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

C22H32O5 — CID 162921880

IUPACmethyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H32O5/c1-14-9-11-22(3)16(20(24)26-5)7-6-8-17(22)21(14,2)12-10-15-13-18(25-4)27-19(15)23/h7,13-14,17-18H,6,8-12H2,1-5H3/t14-,17-,18+,21+,22+/m1/s1
InChIKeyFSJFGZMOIPHTEI-JPPGZHGXSA-N
MW376.49 g/mol
LogP4.17
Rot. Bonds5

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

methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 162921880) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID162921880
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C22H32O5/c1-14-9-11-22(3)16(20(24)26-5)7-6-8-17(22)21(14,2)12-10-15-13-18(25-4)27-19(15)23/h7,13-14,17-18H,6,8-12H2,1-5H3/t14-,17-,18+,21+,22+/m1/s1
InChIKeyFSJFGZMOIPHTEI-JPPGZHGXSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 162921880) is methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is COC(=O)C1=CCC[C@@H]2[C@@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is FSJFGZMOIPHTEI-JPPGZHGXSA-N. The full InChI is InChI=1S/C22H32O5/c1-14-9-11-22(3)16(20(24)26-5)7-6-8-17(22)21(14,2)12-10-15-13-18(25-4)27-19(15)23/h7,13-14,17-18H,6,8-12H2,1-5H3/t14-,17-,18+,21+,22+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8aR)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 162921880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).