(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol

C22H24O7 — CID 11894211

IUPAC(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol
SMILESCOc1cc([C@@H]2c3cc4c(cc3O[C@@]3(O)CCC[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H24O7/c1-24-18-7-12(8-19(25-2)21(18)26-3)20-13-9-16-17(28-11-27-16)10-15(13)29-22(23)6-4-5-14(20)22/h7-10,14,20,23H,4-6,11H2,1-3H3/t14-,20-,22+/m1/s1
InChIKeyCWOWDHSRSSJSHJ-ZFGLAFRWSA-N
MW400.43 g/mol
LogP3.45
Rot. Bonds4

About (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol

(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol (PubChem CID 11894211) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol.

Molecular Properties

Compound Name(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol
PubChem CID11894211
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol
SMILESCOc1cc([C@@H]2c3cc4c(cc3O[C@@]3(O)CCC[C@H]23)OCO4)cc(OC)c1OC
InChIInChI=1S/C22H24O7/c1-24-18-7-12(8-19(25-2)21(18)26-3)20-13-9-16-17(28-11-27-16)10-15(13)29-22(23)6-4-5-14(20)22/h7-10,14,20,23H,4-6,11H2,1-3H3/t14-,20-,22+/m1/s1
InChIKeyCWOWDHSRSSJSHJ-ZFGLAFRWSA-N
XLogP3.45
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol with MolForge

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Related Compounds

(5aS,9aR,10S)-10-(3,4,5-trimethoxyphenyl)-6,7,8,9,9a,10-hexahydro-[1,3]dioxolo[4,5-b]xanthen-5a-ol
CID 11924116
(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909210
(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 11909232
8-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 14072855
4-[(6S,7R,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]morpholine
CID 92852148
2-[[(6S,7S,8S)-7-methyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-yl]amino]ethanol
CID 95907665
(5R,6S,7R,8R)-6,7-bis(hydroxymethyl)-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
CID 10549937
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
(7S,8S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
CID 90662413
(6S,7S,8S)-6,7-dimethyl-8-(2,3,4-trimethoxyphenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-ol
CID 153315870
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
[(5R,6R,7S,8R)-6-(hydroxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methanol
CID 15819303

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol?
The IUPAC name of (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol (CID 11894211) is (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol.
What is the SMILES notation for (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol?
The canonical SMILES for (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol is COc1cc([C@@H]2c3cc4c(cc3O[C@@]3(O)CCC[C@H]23)OCO4)cc(OC)c1OC.
What is the InChIKey of (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol?
The InChIKey is CWOWDHSRSSJSHJ-ZFGLAFRWSA-N. The full InChI is InChI=1S/C22H24O7/c1-24-18-7-12(8-19(25-2)21(18)26-3)20-13-9-16-17(28-11-27-16)10-15(13)29-22(23)6-4-5-14(20)22/h7-10,14,20,23H,4-6,11H2,1-3H3/t14-,20-,22+/m1/s1.
What are the key properties of (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol?
(3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol has a molecular weight of 400.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R)-8-(3,4,5-trimethoxyphenyl)-2,12,14-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-3-ol is sourced from PubChem (CID 11894211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).