(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

C33H39NO3S — CID 10792304

IUPAC(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESCC(C)(C)SC1=CCN2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C33H39NO3S/c1-33(2,3)38-29-19-20-34-28(24-35-21-25-13-7-4-8-14-25)31(36-22-26-15-9-5-10-16-26)32(30(29)34)37-23-27-17-11-6-12-18-27/h4-19,28,30-32H,20-24H2,1-3H3/t28-,30+,31+,32+/m0/s1
InChIKeyCBMXQUFBSHDPDD-NLSYYIHOSA-N
MW529.75 g/mol
LogP6.86
Rot. Bonds11

About (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine

(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine (PubChem CID 10792304) has the molecular formula C33H39NO3S and a molecular weight of 529.75 g/mol. Its IUPAC name is (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
PubChem CID10792304
Molecular FormulaC33H39NO3S
Molecular Weight529.75 g/mol
Exact Mass529.27
IUPAC Name(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESCC(C)(C)SC1=CCN2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1
InChIInChI=1S/C33H39NO3S/c1-33(2,3)38-29-19-20-34-28(24-35-21-25-13-7-4-8-14-25)31(36-22-26-15-9-5-10-16-26)32(30(29)34)37-23-27-17-11-6-12-18-27/h4-19,28,30-32H,20-24H2,1-3H3/t28-,30+,31+,32+/m0/s1
InChIKeyCBMXQUFBSHDPDD-NLSYYIHOSA-N
XLogP6.86
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.75
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 10528478
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CID 90044592
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[(1S,5R,6R,7R,8S)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-dimethyl-phenylsilane
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine?
The IUPAC name of (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine (CID 10792304) is (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine?
The canonical SMILES for (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine is CC(C)(C)SC1=CCN2[C@H]1[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]2COCc1ccccc1.
What is the InChIKey of (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine?
The InChIKey is CBMXQUFBSHDPDD-NLSYYIHOSA-N. The full InChI is InChI=1S/C33H39NO3S/c1-33(2,3)38-29-19-20-34-28(24-35-21-25-13-7-4-8-14-25)31(36-22-26-15-9-5-10-16-26)32(30(29)34)37-23-27-17-11-6-12-18-27/h4-19,28,30-32H,20-24H2,1-3H3/t28-,30+,31+,32+/m0/s1.
What are the key properties of (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine?
(1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine has a molecular weight of 529.75 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,8S)-7-tert-butylsulfanyl-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 10792304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).