11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

C42H36O8S2 — CID 59165250

IUPAC11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCOc1c2cccc1Cc1cc(-c3scc4c3OCCO4)cc(c1O)Cc1cccc(c1OC)Cc1cc(-c3scc4c3OCCO4)cc(c1O)C2
InChIInChI=1S/C42H36O8S2/c1-45-37-23-5-3-6-24(37)14-28-18-32(42-40-34(22-52-42)48-10-12-50-40)20-30(36(28)44)16-26-8-4-7-25(38(26)46-2)15-29-19-31(17-27(13-23)35(29)43)41-39-33(21-51-41)47-9-11-49-39/h3-8,17-22,43-44H,9-16H2,1-2H3
InChIKeyMQFQTRVTQWYTBB-UHFFFAOYSA-N
MW732.88 g/mol
LogP8.79
Rot. Bonds4

About 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol

11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (PubChem CID 59165250) has the molecular formula C42H36O8S2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
PubChem CID59165250
Molecular FormulaC42H36O8S2
Molecular Weight732.88 g/mol
Exact Mass732.19
IUPAC Name11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCOc1c2cccc1Cc1cc(-c3scc4c3OCCO4)cc(c1O)Cc1cccc(c1OC)Cc1cc(-c3scc4c3OCCO4)cc(c1O)C2
InChIInChI=1S/C42H36O8S2/c1-45-37-23-5-3-6-24(37)14-28-18-32(42-40-34(22-52-42)48-10-12-50-40)20-30(36(28)44)16-26-8-4-7-25(38(26)46-2)15-29-19-31(17-27(13-23)35(29)43)41-39-33(21-51-41)47-9-11-49-39/h3-8,17-22,43-44H,9-16H2,1-2H3
InChIKeyMQFQTRVTQWYTBB-UHFFFAOYSA-N
XLogP8.79
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The IUPAC name of 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol (CID 59165250) is 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is COc1c2cccc1Cc1cc(-c3scc4c3OCCO4)cc(c1O)Cc1cccc(c1OC)Cc1cc(-c3scc4c3OCCO4)cc(c1O)C2.
What is the InChIKey of 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
The InChIKey is MQFQTRVTQWYTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O8S2/c1-45-37-23-5-3-6-24(37)14-28-18-32(42-40-34(22-52-42)48-10-12-50-40)20-30(36(28)44)16-26-8-4-7-25(38(26)46-2)15-29-19-31(17-27(13-23)35(29)43)41-39-33(21-51-41)47-9-11-49-39/h3-8,17-22,43-44H,9-16H2,1-2H3.
What are the key properties of 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol?
11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol has a molecular weight of 732.88 g/mol, XLogP of 8.79, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 59165250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).