5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C35H30O6S — CID 176879801

About 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 176879801) has the molecular formula C35H30O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 176879801
• Molecular Formula: C35H30O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.18
• IUPAC Name: 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C(OC1C2OC(=O)C3C2SC1C3C(=O)Oc1cccc2c1CCCC2)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C35H30O6S/c36-33(24-16-23-19-11-3-5-13-21(19)26(24)22-14-6-4-12-20(22)23)40-29-30-32-28(35(38)41-30)27(31(29)42-32)34(37)39-25-15-7-9-17-8-1-2-10-18(17)25/h3-7,9,11-15,23-24,26-32H,1-2,8,10,16H2
• InChIKey: VFMOPXQVPVUGIY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 78.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 176879801) is 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C(OC1C2OC(=O)C3C2SC1C3C(=O)Oc1cccc2c1CCCC2)C1CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is VFMOPXQVPVUGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O6S/c36-33(24-16-23-19-11-3-5-13-21(19)26(24)22-14-6-4-12-20(22)23)40-29-30-32-28(35(38)41-30)27(31(29)42-32)34(37)39-25-15-7-9-17-8-1-2-10-18(17)25/h3-7,9,11-15,23-24,26-32H,1-2,8,10,16H2.

What are the key properties of 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetrahydronaphthalen-1-yl 5-oxo-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)-4-oxa-8-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 176879801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).