[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

C30H44O10 — CID 139591541

IUPAC[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(O)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)C1=O
InChIInChI=1S/C30H44O10/c1-9-13(2)25(38-15(4)31)14(3)19-21(33)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(32)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,32-33,36-37H,9-12H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1
InChIKeyUQLQLAPFAFFJSY-HJKQHHPISA-N
MW564.67 g/mol
LogP2.67
Rot. Bonds6

About [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate

[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate (PubChem CID 139591541) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
PubChem CID139591541
Molecular FormulaC30H44O10
Molecular Weight564.67 g/mol
Exact Mass564.29
IUPAC Name[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
SMILESCC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(O)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)C1=O
InChIInChI=1S/C30H44O10/c1-9-13(2)25(38-15(4)31)14(3)19-21(33)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(32)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,32-33,36-37H,9-12H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1
InChIKeyUQLQLAPFAFFJSY-HJKQHHPISA-N
XLogP2.67
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate (CID 139591541) is [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate is CC[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=C(O)C(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)C[C@H](O)[C@]4(C)[C@H]3[C@@H]2O)C1=O.
What is the InChIKey of [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate?
The InChIKey is UQLQLAPFAFFJSY-HJKQHHPISA-N. The full InChI is InChI=1S/C30H44O10/c1-9-13(2)25(38-15(4)31)14(3)19-21(33)22(34)20-24(36)27-29(7,40-26(20)23(19)35)11-10-17-30(27,8)16(32)12-18(39-17)28(5,6)37/h13-14,16-18,24-25,27,32-33,36-37H,9-12H2,1-8H3/t13-,14+,16+,17-,18-,24-,25-,27+,29-,30+/m1/s1.
What are the key properties of [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate?
[(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate has a molecular weight of 564.67 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12S,12aS,12bS)-1,10,12-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate is sourced from PubChem (CID 139591541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).