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

C32H36O6S — CID 118654752

IUPACtrans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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(OCCCS(C)(=O)=O)cc2CCC3)cc1
InChIInChI=1S/C32H36O6S/c1-3-36-32(33)31-20-30(31)24-10-12-26(13-11-24)38-21-22-8-9-23-6-4-7-25-19-27(14-15-28(25)29(23)18-22)37-16-5-17-39(2,34)35/h8-15,18-19,30-31H,3-7,16-17,20-21H2,1-2H3/t30-,31+/m1/s1
InChIKeyLNBDNQYMNQWUJZ-JSOSNVBQSA-N
MW548.70 g/mol
LogP5.90
Rot. Bonds11

About trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 118654752) has the molecular formula C32H36O6S and a molecular weight of 548.70 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID118654752
Molecular FormulaC32H36O6S
Molecular Weight548.70 g/mol
Exact Mass548.22
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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(OCCCS(C)(=O)=O)cc2CCC3)cc1
InChIInChI=1S/C32H36O6S/c1-3-36-32(33)31-20-30(31)24-10-12-26(13-11-24)38-21-22-8-9-23-6-4-7-25-19-27(14-15-28(25)29(23)18-22)37-16-5-17-39(2,34)35/h8-15,18-19,30-31H,3-7,16-17,20-21H2,1-2H3/t30-,31+/m1/s1
InChIKeyLNBDNQYMNQWUJZ-JSOSNVBQSA-N
XLogP5.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 118654752) is trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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(OCCCS(C)(=O)=O)cc2CCC3)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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 LNBDNQYMNQWUJZ-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H36O6S/c1-3-36-32(33)31-20-30(31)24-10-12-26(13-11-24)38-21-22-8-9-23-6-4-7-25-19-27(14-15-28(25)29(23)18-22)37-16-5-17-39(2,34)35/h8-15,18-19,30-31H,3-7,16-17,20-21H2,1-2H3/t30-,31+/m1/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[[13-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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 548.70 g/mol, XLogP of 5.90, 11 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-(3-methylsulfonylpropoxy)-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 118654752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).