trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate

C33H36O6S — CID 118629951

IUPACtrans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc3c(c2)-c2ccc(OC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C33H36O6S/c1-2-37-33(34)32-20-31(32)24-8-10-26(11-9-24)38-21-22-6-7-23-4-3-5-25-19-28(12-13-29(25)30(23)18-22)39-27-14-16-40(35,36)17-15-27/h6-13,18-19,27,31-32H,2-5,14-17,20-21H2,1H3/t31-,32+/m1/s1
InChIKeyOXQKGTTXLSAVEF-ZWXJPIIXSA-N
MW560.71 g/mol
LogP6.04
Rot. Bonds8

About trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118629951) has the molecular formula C33H36O6S and a molecular weight of 560.71 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118629951
Molecular FormulaC33H36O6S
Molecular Weight560.71 g/mol
Exact Mass560.22
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc3c(c2)-c2ccc(OC4CCS(=O)(=O)CC4)cc2CCC3)cc1
InChIInChI=1S/C33H36O6S/c1-2-37-33(34)32-20-31(32)24-8-10-26(11-9-24)38-21-22-6-7-23-4-3-5-25-19-28(12-13-29(25)30(23)18-22)39-27-14-16-40(35,36)17-15-27/h6-13,18-19,27,31-32H,2-5,14-17,20-21H2,1H3/t31-,32+/m1/s1
InChIKeyOXQKGTTXLSAVEF-ZWXJPIIXSA-N
XLogP6.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 118629951) is trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(OCc2ccc3c(c2)-c2ccc(OC4CCS(=O)(=O)CC4)cc2CCC3)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is OXQKGTTXLSAVEF-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H36O6S/c1-2-37-33(34)32-20-31(32)24-8-10-26(11-9-24)38-21-22-6-7-23-4-3-5-25-19-28(12-13-29(25)30(23)18-22)39-27-14-16-40(35,36)17-15-27/h6-13,18-19,27,31-32H,2-5,14-17,20-21H2,1H3/t31-,32+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 560.71 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[[13-(1,1-dioxothian-4-yl)oxy-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118629951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).