(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

C29H29NO5S — CID 44597097

About (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (PubChem CID 44597097) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.

Molecular Properties

• Compound Name: (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
• PubChem CID: 44597097
• Molecular Formula: C29H29NO5S
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.18
• IUPAC Name: (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
• SMILES: Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
• InChI: InChI=1S/C29H29NO5S/c31-20-4-8-25-26(17-20)34-13-9-24-23-7-3-21(32)18-27(23)35-29(28(24)25)19-1-5-22(6-2-19)33-14-10-30-11-15-36-16-12-30/h1-8,17-18,29,31-32H,9-16H2/t29-/m0/s1
• InChIKey: PYORKCIXTGLRQL-LJAQVGFWSA-N
• XLogP: 5.35
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?

The IUPAC name of (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (CID 44597097) is (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.

What is the SMILES notation for (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?

The canonical SMILES for (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21.

What is the InChIKey of (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?

The InChIKey is PYORKCIXTGLRQL-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29NO5S/c31-20-4-8-25-26(17-20)34-13-9-24-23-7-3-21(32)18-27(23)35-29(28(24)25)19-1-5-22(6-2-19)33-14-10-30-11-15-36-16-12-30/h1-8,17-18,29,31-32H,9-16H2/t29-/m0/s1.

What are the key properties of (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?

(19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol has a molecular weight of 503.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-[4-(2-thiomorpholin-4-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is sourced from PubChem (CID 44597097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).