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

C25H34O8 — CID 162920099

IUPACmethyl (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
SMILESCOC(=O)C1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1OC(C)=O
InChIInChI=1S/C25H34O8/c1-15-9-12-25(14-31-16(2)26)19(22(29)30-5)7-6-8-20(25)24(15,4)11-10-18-13-21(28)33-23(18)32-17(3)27/h7,13,15,20,23H,6,8-12,14H2,1-5H3/t15-,20-,23-,24+,25-/m1/s1
InChIKeyNRCPUYQCRMQAEF-BMOCAZEUSA-N
MW462.54 g/mol
LogP3.63
Rot. Bonds7

About 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

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 (PubChem CID 162920099) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162920099
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Namemethyl (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
SMILESCOC(=O)C1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1OC(C)=O
InChIInChI=1S/C25H34O8/c1-15-9-12-25(14-31-16(2)26)19(22(29)30-5)7-6-8-20(25)24(15,4)11-10-18-13-21(28)33-23(18)32-17(3)27/h7,13,15,20,23H,6,8-12,14H2,1-5H3/t15-,20-,23-,24+,25-/m1/s1
InChIKeyNRCPUYQCRMQAEF-BMOCAZEUSA-N
XLogP3.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921
3-[2-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 11723434
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 6324933
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
8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-4,7,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
CID 14707547
(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
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
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
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CCC[C@H]2[C@@]1(COC(C)=O)CC[C@@H](C)[C@]2(C)CCC1=CC(=O)O[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is NRCPUYQCRMQAEF-BMOCAZEUSA-N. The full InChI is InChI=1S/C25H34O8/c1-15-9-12-25(14-31-16(2)26)19(22(29)30-5)7-6-8-20(25)24(15,4)11-10-18-13-21(28)33-23(18)32-17(3)27/h7,13,15,20,23H,6,8-12,14H2,1-5H3/t15-,20-,23-,24+,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162920099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).