[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C32H33N3O7S — CID 155104858

IUPAC[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SC3(CCCCC3)c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C32H33N3O7S/c1-39-31(38)42-20-41-29-24(36)13-16-34-28(29)30(37)33-17-18-40-19-26(33)35(34)27-21-9-3-5-11-23(21)32(14-7-2-8-15-32)43-25-12-6-4-10-22(25)27/h3-6,9-13,16,26-27H,2,7-8,14-15,17-20H2,1H3/t26-,27+/m1/s1
InChIKeyLLVGKDMNNWQIMD-SXOMAYOGSA-N
MW603.70 g/mol
LogP4.77
Rot. Bonds4

About [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155104858) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID155104858
Molecular FormulaC32H33N3O7S
Molecular Weight603.70 g/mol
Exact Mass603.20
IUPAC Name[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SC3(CCCCC3)c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C32H33N3O7S/c1-39-31(38)42-20-41-29-24(36)13-16-34-28(29)30(37)33-17-18-40-19-26(33)35(34)27-21-9-3-5-11-23(21)32(14-7-2-8-15-32)43-25-12-6-4-10-22(25)27/h3-6,9-13,16,26-27H,2,7-8,14-15,17-20H2,1H3/t26-,27+/m1/s1
InChIKeyLLVGKDMNNWQIMD-SXOMAYOGSA-N
XLogP4.77
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155104858) is [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SC3(CCCCC3)c3ccccc31)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is LLVGKDMNNWQIMD-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-39-31(38)42-20-41-29-24(36)13-16-34-28(29)30(37)33-17-18-40-19-26(33)35(34)27-21-9-3-5-11-23(21)32(14-7-2-8-15-32)43-25-12-6-4-10-22(25)27/h3-6,9-13,16,26-27H,2,7-8,14-15,17-20H2,1H3/t26-,27+/m1/s1.
What are the key properties of [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 603.70 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-9,12-dioxo-2-[(11S)-spiro[11H-benzo[c][1]benzothiepine-6,1'-cyclohexane]-11-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155104858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).