1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene

C26H36O7S — CID 67914242

IUPAC1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2OC)cc1S(C)=O
InChIInChI=1S/C26H36O7S/c1-8-11-33-26-22(30-4)14-17(15-23(26)34(7)27)19-10-9-18(24(19)31-5)16-12-20(28-2)25(32-6)21(13-16)29-3/h12-15,18-19,24H,8-11H2,1-7H3/t18-,19+,24+,34?/m1/s1
InChIKeyOXHSWKKYVLJAPN-IGYWBWJVSA-N
MW492.63 g/mol
LogP4.92
Rot. Bonds11

About 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene

1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene (PubChem CID 67914242) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene
PubChem CID67914242
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene
SMILESCCCOc1c(OC)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2OC)cc1S(C)=O
InChIInChI=1S/C26H36O7S/c1-8-11-33-26-22(30-4)14-17(15-23(26)34(7)27)19-10-9-18(24(19)31-5)16-12-20(28-2)25(32-6)21(13-16)29-3/h12-15,18-19,24H,8-11H2,1-7H3/t18-,19+,24+,34?/m1/s1
InChIKeyOXHSWKKYVLJAPN-IGYWBWJVSA-N
XLogP4.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene (CID 67914242) is 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene is CCCOc1c(OC)cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2OC)cc1S(C)=O.
What is the InChIKey of 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene?
The InChIKey is OXHSWKKYVLJAPN-IGYWBWJVSA-N. The full InChI is InChI=1S/C26H36O7S/c1-8-11-33-26-22(30-4)14-17(15-23(26)34(7)27)19-10-9-18(24(19)31-5)16-12-20(28-2)25(32-6)21(13-16)29-3/h12-15,18-19,24H,8-11H2,1-7H3/t18-,19+,24+,34?/m1/s1.
What are the key properties of 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene?
1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene has a molecular weight of 492.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(1R,2S,3S)-2-methoxy-3-(3-methoxy-5-methylsulfinyl-4-propoxyphenyl)cyclopentyl]benzene is sourced from PubChem (CID 67914242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).