[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate

C25H36O10 — CID 163186789

IUPAC[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
SMILESC=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H36O10/c1-11-8-18-16(12(2)23(30)33-18)9-17-15(11)6-7-25(17,5)35-24-22(32-14(4)27)21(29)20(28)19(34-24)10-31-13(3)26/h12,15-22,24,28-29H,1,6-10H2,2-5H3/t12-,15+,16+,17+,18+,19+,20+,21-,22+,24-,25+/m0/s1
InChIKeyNGVOSVJBMPZFNB-XDZZORAOSA-N
MW496.55 g/mol
LogP1.26
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 163186789) has the molecular formula C25H36O10 and a molecular weight of 496.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
PubChem CID163186789
Molecular FormulaC25H36O10
Molecular Weight496.55 g/mol
Exact Mass496.23
IUPAC Name[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
SMILESC=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H36O10/c1-11-8-18-16(12(2)23(30)33-18)9-17-15(11)6-7-25(17,5)35-24-22(32-14(4)27)21(29)20(28)19(34-24)10-31-13(3)26/h12,15-22,24,28-29H,1,6-10H2,2-5H3/t12-,15+,16+,17+,18+,19+,20+,21-,22+,24-,25+/m0/s1
InChIKeyNGVOSVJBMPZFNB-XDZZORAOSA-N
XLogP1.26
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

6,8-dihydroxy-1,8-dimethyl-5-methylidene-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
CID 163084151
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,3R,4R,5S)-4-acetyloxy-2-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11387236
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[[(6R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl]oxy]oxan-2-yl]methyl acetate
CID 102425911
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(1R,3aR,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-6-yl] acetate
CID 162913366
[(1S,2R,4R,8R,10R,12S,14R)-14-hydroxy-7-methyl-11-methylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-2-yl]methyl acetate
CID 23255791
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
[(2R,3R,4S,5R,6S)-6-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 16737221
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,3R,4S,5S)-4-acetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl]oxy]oxan-2-yl]methyl acetate
CID 11376001
[(6R)-4,5-diacetyloxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 155096088
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 163186789) is [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate is C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
The InChIKey is NGVOSVJBMPZFNB-XDZZORAOSA-N. The full InChI is InChI=1S/C25H36O10/c1-11-8-18-16(12(2)23(30)33-18)9-17-15(11)6-7-25(17,5)35-24-22(32-14(4)27)21(29)20(28)19(34-24)10-31-13(3)26/h12,15-22,24,28-29H,1,6-10H2,2-5H3/t12-,15+,16+,17+,18+,19+,20+,21-,22+,24-,25+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 496.55 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).