17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol

C20H22O5 — CID 102421887

IUPAC17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
SMILESCOc1cc2c(cc1O)C1c3cc(OC)c(O)cc3CC(C2)C1CO
InChIInChI=1S/C20H22O5/c1-24-18-6-12-4-10-3-11-5-16(22)19(25-2)8-14(11)20(15(10)9-21)13(12)7-17(18)23/h5-8,10,15,20-23H,3-4,9H2,1-2H3
InChIKeyVHAAKVFDUFFERN-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.58
Rot. Bonds3

About 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol

17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol (PubChem CID 102421887) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol.

Molecular Properties

Compound Name17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
PubChem CID102421887
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol
SMILESCOc1cc2c(cc1O)C1c3cc(OC)c(O)cc3CC(C2)C1CO
InChIInChI=1S/C20H22O5/c1-24-18-6-12-4-10-3-11-5-16(22)19(25-2)8-14(11)20(15(10)9-21)13(12)7-17(18)23/h5-8,10,15,20-23H,3-4,9H2,1-2H3
InChIKeyVHAAKVFDUFFERN-UHFFFAOYSA-N
XLogP2.58
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol with MolForge

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Related Compounds

(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 101110679
(6S,7S,8S)-3-methoxy-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 53359709
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162911995
(2R,3S,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 162896954
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129181999
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521043
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079

Frequently Asked Questions

What is the IUPAC name of 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol?
The IUPAC name of 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol (CID 102421887) is 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol.
What is the SMILES notation for 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol?
The canonical SMILES for 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol is COc1cc2c(cc1O)C1c3cc(OC)c(O)cc3CC(C2)C1CO.
What is the InChIKey of 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol?
The InChIKey is VHAAKVFDUFFERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-24-18-6-12-4-10-3-11-5-16(22)19(25-2)8-14(11)20(15(10)9-21)13(12)7-17(18)23/h5-8,10,15,20-23H,3-4,9H2,1-2H3.
What are the key properties of 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol?
17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol has a molecular weight of 342.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(hydroxymethyl)-5,14-dimethoxytetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene-4,13-diol is sourced from PubChem (CID 102421887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).