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

C22H30O5 — CID 162913644

IUPACmethyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H]2[C@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@]12C
InChIInChI=1S/C22H30O5/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/h6-8,13-14,17-18H,9-12H2,1-5H3/t14-,17+,18+,21-,22-/m1/s1
InChIKeyHVIZCRZXNRVXKY-ZKSSHKJXSA-N
MW374.48 g/mol
LogP3.95
Rot. Bonds5

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

methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 162913644) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID162913644
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H]2[C@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@]12C
InChIInChI=1S/C22H30O5/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/h6-8,13-14,17-18H,9-12H2,1-5H3/t14-,17+,18+,21-,22-/m1/s1
InChIKeyHVIZCRZXNRVXKY-ZKSSHKJXSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 162913644) is methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate is COC(=O)C1=CC=C[C@H]2[C@](C)(CCC3=C[C@@H](OC)OC3=O)[C@H](C)CC[C@]12C.
What is the InChIKey of methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is HVIZCRZXNRVXKY-ZKSSHKJXSA-N. The full InChI is InChI=1S/C22H30O5/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/h6-8,13-14,17-18H,9-12H2,1-5H3/t14-,17+,18+,21-,22-/m1/s1.
What are the key properties of methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate?
methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,5R,6R,8aS)-5-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 162913644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).