10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol

C17H18O6 — CID 11347693

IUPAC10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol
SMILESCOC1(OC)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1
InChIInChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
InChIKeySVSDBMDJWUPWHK-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.39
Rot. Bonds2

About 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol

10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol (PubChem CID 11347693) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol.

Molecular Properties

Compound Name10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol
PubChem CID11347693
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol
SMILESCOC1(OC)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1
InChIInChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3
InChIKeySVSDBMDJWUPWHK-UHFFFAOYSA-N
XLogP2.39
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 163057117
CID 163057117
10-(hydroxymethyl)-14-methoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,15-triol
CID 5319768
(10R)-10-[(1S,10R,19S)-5,14,15-trihydroxy-8,18,20-trioxapentacyclo[8.7.3.01,10.02,7.012,17]icosa-2(7),3,5,12,14,16-hexaen-19-yl]-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol
CID 14608471
6a-methyl-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,9,10-triol
CID 76780239
3-(4-hydroxyphenyl)-3-methyl-4-methylidene-2H-chromen-7-ol
CID 142068243
(3S,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol
CID 166642661
(3R)-3-[(3,4-dimethoxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one
CID 102319604
methyl 2,6-dihydroxy-3H-1,4-benzodioxine-2-carboxylate
CID 174536286
(6aS,11bR)-7-methyl-6,11b-dihydroindeno[2,1-c]chromene-3,6a,7,9,10-pentol
CID 177117831
2'-amino-1'-propan-2-ylspiro[2H-1-benzofuran-3,5'-4H-imidazole]-6-ol
CID 79497253
2-bromo-6H-benzo[c]chromene-3,8-diol
CID 150096305
3-bromo-7-hydroxy-3-phenyl-2H-chromen-4-one
CID 175439707

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol?
The IUPAC name of 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol (CID 11347693) is 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol.
What is the SMILES notation for 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol?
The canonical SMILES for 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol is COC1(OC)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1.
What is the InChIKey of 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol?
The InChIKey is SVSDBMDJWUPWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-21-17(22-2)8-10-5-14(19)15(20)7-13(10)12-4-3-11(18)6-16(12)23-9-17/h3-7,18-20H,8-9H2,1-2H3.
What are the key properties of 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol?
10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol has a molecular weight of 318.33 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethoxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,14,15-triol is sourced from PubChem (CID 11347693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).