8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

C26H22O10 — CID 10028689

IUPAC8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
SMILESCc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@H]5O)c4c4oc(=O)c1c2c34
InChIInChI=1S/C26H22O10/c1-9-7-8-13-16-14(9)23(30)36-20-15-11(19(27)18(17(16)20)24(31)34-13)5-4-6-12(15)35-25-22(29)26(3,32)21(28)10(2)33-25/h4-8,10,21-22,25,27-29,32H,1-3H3/t10-,21+,22+,25+,26+/m1/s1
InChIKeyHPVDVZANUAGIRR-ZAVMYBFASA-N
MW494.45 g/mol
LogP2.25
Rot. Bonds2

About 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (PubChem CID 10028689) has the molecular formula C26H22O10 and a molecular weight of 494.45 g/mol. Its IUPAC name is 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.

Molecular Properties

Compound Name8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
PubChem CID10028689
Molecular FormulaC26H22O10
Molecular Weight494.45 g/mol
Exact Mass494.12
IUPAC Name8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
SMILESCc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@H]5O)c4c4oc(=O)c1c2c34
InChIInChI=1S/C26H22O10/c1-9-7-8-13-16-14(9)23(30)36-20-15-11(19(27)18(17(16)20)24(31)34-13)5-4-6-12(15)35-25-22(29)26(3,32)21(28)10(2)33-25/h4-8,10,21-22,25,27-29,32H,1-3H3/t10-,21+,22+,25+,26+/m1/s1
InChIKeyHPVDVZANUAGIRR-ZAVMYBFASA-N
XLogP2.25
TPSA159.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?
The IUPAC name of 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (CID 10028689) is 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.
What is the SMILES notation for 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?
The canonical SMILES for 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5O[C@H](C)[C@H](O)[C@](C)(O)[C@H]5O)c4c4oc(=O)c1c2c34.
What is the InChIKey of 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?
The InChIKey is HPVDVZANUAGIRR-ZAVMYBFASA-N. The full InChI is InChI=1S/C26H22O10/c1-9-7-8-13-16-14(9)23(30)36-20-15-11(19(27)18(17(16)20)24(31)34-13)5-4-6-12(15)35-25-22(29)26(3,32)21(28)10(2)33-25/h4-8,10,21-22,25,27-29,32H,1-3H3/t10-,21+,22+,25+,26+/m1/s1.
What are the key properties of 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?
8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione has a molecular weight of 494.45 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-15-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-4,6-dimethyloxan-2-yl]oxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is sourced from PubChem (CID 10028689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).