(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

C18H28N2O5S — CID 124796362

IUPAC(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCOC
InChIInChI=1S/C18H28N2O5S/c1-23-13-11-19-9-7-15-16(8-10-19)25-17-5-3-4-6-18(17)26(21,22)20(15)12-14-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16-/m1/s1
InChIKeySIKVDTDCDRRAHB-HZPDHXFCSA-N
MW384.50 g/mol
LogP1.20
Rot. Bonds6

About (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide

(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (PubChem CID 124796362) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.

Molecular Properties

Compound Name(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
PubChem CID124796362
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
SMILESCOCCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCOC
InChIInChI=1S/C18H28N2O5S/c1-23-13-11-19-9-7-15-16(8-10-19)25-17-5-3-4-6-18(17)26(21,22)20(15)12-14-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16-/m1/s1
InChIKeySIKVDTDCDRRAHB-HZPDHXFCSA-N
XLogP1.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide with MolForge

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Related Compounds

2-[(1R,11R)-14-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-10-yl]-N,N-dimethylacetamide
CID 124802121
(1R,11R)-10-(2-methoxyethyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124790396
(1R,11R)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124796289
1-[(1S,11S)-10-(2-methoxyethyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-pyridin-2-ylethanone
CID 97441338
methyl 2-[(1R,11R)-10-(3-methylbutyl)-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]acetate
CID 124825977
(1R,11R)-10-methyl-14-(3-methylbutyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124812493
(1R,11R)-10-(3-methylbutyl)-14-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124825842
(1S,11S)-10-(cyclopropylmethyl)-14-[(4-methoxyphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441427
(1R,11R)-10-(cyclopropylmethyl)-14-[(4-methylphenyl)methyl]-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124818250
(1S,11S)-14-[(2-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 97441288
1-[(1R,11R)-10-ethyl-9,9-dioxo-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-trien-14-yl]-2-methylpropan-1-one
CID 124821685
(1R,11R)-14-[(3-methylphenyl)methyl]-10-(2-methylpropyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124792071

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The IUPAC name of (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide (CID 124796362) is (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide.
What is the SMILES notation for (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The canonical SMILES for (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is COCCN1CC[C@@H]2[C@@H](CC1)Oc1ccccc1S(=O)(=O)N2CCOC.
What is the InChIKey of (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
The InChIKey is SIKVDTDCDRRAHB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-23-13-11-19-9-7-15-16(8-10-19)25-17-5-3-4-6-18(17)26(21,22)20(15)12-14-24-2/h3-6,15-16H,7-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide?
(1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide has a molecular weight of 384.50 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-10,14-bis(2-methoxyethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide is sourced from PubChem (CID 124796362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).