[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

C31H48O6 — CID 162832687

IUPAC[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@@H]1[C@](C)(C1CCC3(CCCC3)CC1)CC[C@@H]2O
InChIInChI=1S/C31H48O6/c1-20-17-24(37-21(2)32)27-28(3,23-8-14-30(15-9-23)11-5-6-12-30)13-10-25(33)29(27,4)31(20,35)16-7-22-18-26(34)36-19-22/h18,20,23-25,27,33,35H,5-17,19H2,1-4H3/t20-,24-,25+,27+,28+,29+,31-/m1/s1
InChIKeySOJSIOUOYKDQGV-RGLPHDBDSA-N
MW516.72 g/mol
LogP5.49
Rot. Bonds5

About [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (PubChem CID 162832687) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID162832687
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@@H]1[C@](C)(C1CCC3(CCCC3)CC1)CC[C@@H]2O
InChIInChI=1S/C31H48O6/c1-20-17-24(37-21(2)32)27-28(3,23-8-14-30(15-9-23)11-5-6-12-30)13-10-25(33)29(27,4)31(20,35)16-7-22-18-26(34)36-19-22/h18,20,23-25,27,33,35H,5-17,19H2,1-4H3/t20-,24-,25+,27+,28+,29+,31-/m1/s1
InChIKeySOJSIOUOYKDQGV-RGLPHDBDSA-N
XLogP5.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate with MolForge

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Related Compounds

[4,5-dihydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162935093
[(1R,3R,4R,4aS,8S,8aS)-8-cyclopentyl-4-hydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162833744
[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 163100977
[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 59101580
[5-cyclopentyl-2,13-dihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162837932
3-[2-[(1R,2S,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 122398232
[4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868301
[(1S,3S,4S,4aR,8aR)-4-hydroxy-4-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 162868303
[8-acetyloxy-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,3,4,4a,6,7,8,8a-octahydronaphthalene-2,2'-oxirane]-1-yl]methyl acetate
CID 162973082
[4,5-dihydroxy-4a-(1-hydroxy-4-methyl-7-phenylheptyl)-3,8-dimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-[3-(2-phenylethyl)-12-tetracyclo[9.3.1.11,4.14,7]heptadec-9-ynyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 163021701
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162950305
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate (CID 162832687) is [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@@H]1[C@](C)(C1CCC3(CCCC3)CC1)CC[C@@H]2O.
What is the InChIKey of [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is SOJSIOUOYKDQGV-RGLPHDBDSA-N. The full InChI is InChI=1S/C31H48O6/c1-20-17-24(37-21(2)32)27-28(3,23-8-14-30(15-9-23)11-5-6-12-30)13-10-25(33)29(27,4)31(20,35)16-7-22-18-26(34)36-19-22/h18,20,23-25,27,33,35H,5-17,19H2,1-4H3/t20-,24-,25+,27+,28+,29+,31-/m1/s1.
What are the key properties of [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate?
[(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 516.72 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,4aR,5S,8S,8aS)-4,5-dihydroxy-3,4a,8-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-8-spiro[4.5]decan-8-yl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 162832687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).