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

C21H30O6 — CID 162973818

IUPACmethyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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](O)OC3=O)[C@H](C)C[C@H](O)[C@@]12C
InChIInChI=1S/C21H30O6/c1-12-10-16(22)21(3)14(19(25)26-4)6-5-7-15(21)20(12,2)9-8-13-11-17(23)27-18(13)24/h6,11-12,15-17,22-23H,5,7-10H2,1-4H3/t12-,15-,16+,17-,20+,21+/m1/s1
InChIKeyIAOFEWQUUQTEJH-IPEQEMOPSA-N
MW378.47 g/mol
LogP2.49
Rot. Bonds4

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

methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (PubChem CID 162973818) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
PubChem CID162973818
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Namemethyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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](O)OC3=O)[C@H](C)C[C@H](O)[C@@]12C
InChIInChI=1S/C21H30O6/c1-12-10-16(22)21(3)14(19(25)26-4)6-5-7-15(21)20(12,2)9-8-13-11-17(23)27-18(13)24/h6,11-12,15-17,22-23H,5,7-10H2,1-4H3/t12-,15-,16+,17-,20+,21+/m1/s1
InChIKeyIAOFEWQUUQTEJH-IPEQEMOPSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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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Related Compounds

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
8-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 72776746
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
(4aR,5S,6S,8S,8aR)-8-hydroxy-5-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 51694037
(1S,8R,9R,10S,12S)-9-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-4-en-3-one
CID 162912659
8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 78409891
(2S)-4-[2-[(1S,2R,4aS,5S,6R,7R,8aS)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 38352032
(4aS,7R,8R,8aS)-8-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 163190030
2-hydroxy-3-[2-[4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 74317539
methyl 5,6,8a-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4,4a,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 162999029
(2R)-4-[2-[(1S,2S,4aS,5S,6R,7R,8aR)-6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 38352067
methyl (4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 162920099

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate (CID 162973818) is methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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](O)OC3=O)[C@H](C)C[C@H](O)[C@@]12C.
What is the InChIKey of methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
The InChIKey is IAOFEWQUUQTEJH-IPEQEMOPSA-N. The full InChI is InChI=1S/C21H30O6/c1-12-10-16(22)21(3)14(19(25)26-4)6-5-7-15(21)20(12,2)9-8-13-11-17(23)27-18(13)24/h6,11-12,15-17,22-23H,5,7-10H2,1-4H3/t12-,15-,16+,17-,20+,21+/m1/s1.
What are the key properties of methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate?
methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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 378.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,5S,6R,8S,8aR)-8-hydroxy-5-[2-[(2R)-2-hydroxy-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 162973818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).