(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol

C22H24O8 — CID 46178176

IUPAC(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol
SMILESCOc1cc([C@@]23OC[C@@H]4[C@@H](OC[C@@H]42)c2cc(OC)c(O)c(OC)c23)cc(OC)c1O
InChIInChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3/t12-,13-,20-,22+/m0/s1
InChIKeyLEUPVRQBQXLAPY-MZDRQSKRSA-N
MW416.43 g/mol
LogP2.72
Rot. Bonds5

About (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol

(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol (PubChem CID 46178176) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol.

Molecular Properties

Compound Name(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol
PubChem CID46178176
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol
SMILESCOc1cc([C@@]23OC[C@@H]4[C@@H](OC[C@@H]42)c2cc(OC)c(O)c(OC)c23)cc(OC)c1O
InChIInChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3/t12-,13-,20-,22+/m0/s1
InChIKeyLEUPVRQBQXLAPY-MZDRQSKRSA-N
XLogP2.72
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol?
The IUPAC name of (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol (CID 46178176) is (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol.
What is the SMILES notation for (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol?
The canonical SMILES for (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol is COc1cc([C@@]23OC[C@@H]4[C@@H](OC[C@@H]42)c2cc(OC)c(O)c(OC)c23)cc(OC)c1O.
What is the InChIKey of (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol?
The InChIKey is LEUPVRQBQXLAPY-MZDRQSKRSA-N. The full InChI is InChI=1S/C22H24O8/c1-25-14-5-10(6-15(26-2)18(14)23)22-13-9-29-20(12(13)8-30-22)11-7-16(27-3)19(24)21(28-4)17(11)22/h5-7,12-13,20,23-24H,8-9H2,1-4H3/t12-,13-,20-,22+/m0/s1.
What are the key properties of (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol?
(2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol has a molecular weight of 416.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-11,13-dimethoxy-3,8-dioxatetracyclo[8.4.0.02,6.05,9]tetradeca-1(14),10,12-trien-12-ol is sourced from PubChem (CID 46178176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).