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

C23H34O5 — CID 163189410

IUPACmethyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C23H34O5/c1-6-27-21-16(14-19(24)28-21)11-13-22(3)15(2)10-12-23(4)17(20(25)26-5)8-7-9-18(22)23/h8,14-15,18,21H,6-7,9-13H2,1-5H3/t15-,18-,21-,22+,23+/m1/s1
InChIKeyUQFDFSRNUBLYNJ-NPPQACMRSA-N
MW390.52 g/mol
LogP4.56
Rot. Bonds6

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

methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 163189410) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-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-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID163189410
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
SMILESCCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12
InChIInChI=1S/C23H34O5/c1-6-27-21-16(14-19(24)28-21)11-13-22(3)15(2)10-12-23(4)17(20(25)26-5)8-7-9-18(22)23/h8,14-15,18,21H,6-7,9-13H2,1-5H3/t15-,18-,21-,22+,23+/m1/s1
InChIKeyUQFDFSRNUBLYNJ-NPPQACMRSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 161721
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CID 15965493
CID 15965493
CID 14806212
CID 14806212
CID 301929
CID 301929
CID 14287153
CID 14287153
CID 25880646
CID 25880646
CID 14845503
CID 14845503
CID 3012493
CID 3012493
CID 14806205
CID 14806205
CID 53484119
CID 53484119

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-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-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 163189410) is methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-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-[(2R)-2-ethoxy-5-oxo-2H-furan-3-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-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is CCO[C@@H]1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12.
What is the InChIKey of methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is UQFDFSRNUBLYNJ-NPPQACMRSA-N. The full InChI is InChI=1S/C23H34O5/c1-6-27-21-16(14-19(24)28-21)11-13-22(3)15(2)10-12-23(4)17(20(25)26-5)8-7-9-18(22)23/h8,14-15,18,21H,6-7,9-13H2,1-5H3/t15-,18-,21-,22+,23+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5S,6R,8aR)-5-[2-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.56, 6 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-[(2R)-2-ethoxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 163189410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).