2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid

C16H13NO6S2 — CID 7331243

IUPAC2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid
SMILESCOc1cccc2c1OC(=O)[C@@]1(CC(=O)O)CSc3[nH]c(=O)sc3[C@H]21
InChIInChI=1S/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/t10-,16-/m0/s1
InChIKeyDJMSDDQBFQDCPX-QFYYESIMSA-N
MW379.42 g/mol
LogP2.06
Rot. Bonds3

About 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid

2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid (PubChem CID 7331243) has the molecular formula C16H13NO6S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid
PubChem CID7331243
Molecular FormulaC16H13NO6S2
Molecular Weight379.42 g/mol
Exact Mass379.02
IUPAC Name2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid
SMILESCOc1cccc2c1OC(=O)[C@@]1(CC(=O)O)CSc3[nH]c(=O)sc3[C@H]21
InChIInChI=1S/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/t10-,16-/m0/s1
InChIKeyDJMSDDQBFQDCPX-QFYYESIMSA-N
XLogP2.06
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid with MolForge

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Related Compounds

2-(9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-10-yl)-N-(3-methylphenyl)acetamide
CID 43842457
2-[(1R,10R)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate
CID 6987918
2-[(1R,10R)-4-chloro-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetate
CID 6972766
6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
CID 75465130
(1R,2R,4R,5S,6S,15S,22R)-10-methoxy-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98272795
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
ethyl 6-(2-ethoxy-2-oxoethyl)-7-(4-methoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylate
CID 75465148
3-[(1S,2R,9R,10S,11S,12S,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124711322
2-[(1S,8R,9S)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]acetic acid
CID 19251144
(1S,10R)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-15-one
CID 698042
6-[(1R,2R,9R,10R,11R,12R,16S)-9-(2-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 98176493

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid?
The IUPAC name of 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid (CID 7331243) is 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid.
What is the SMILES notation for 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid?
The canonical SMILES for 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid is COc1cccc2c1OC(=O)[C@@]1(CC(=O)O)CSc3[nH]c(=O)sc3[C@H]21.
What is the InChIKey of 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid?
The InChIKey is DJMSDDQBFQDCPX-QFYYESIMSA-N. The full InChI is InChI=1S/C16H13NO6S2/c1-22-8-4-2-3-7-10-12-13(17-15(21)25-12)24-6-16(10,5-9(18)19)14(20)23-11(7)8/h2-4,10H,5-6H2,1H3,(H,17,21)(H,18,19)/t10-,16-/m0/s1.
What are the key properties of 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid?
2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,10S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-10-yl]acetic acid is sourced from PubChem (CID 7331243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).