(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol

C31H39NO6 — CID 10918380

IUPAC(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol
SMILESCOc1cc(OC)c(CN([C@@H](CO)c2ccccc2)[C@@H](CCCC2OCCO2)c2ccccc2)c(OC)c1
InChIInChI=1S/C31H39NO6/c1-34-25-19-29(35-2)26(30(20-25)36-3)21-32(28(22-33)24-13-8-5-9-14-24)27(23-11-6-4-7-12-23)15-10-16-31-37-17-18-38-31/h4-9,11-14,19-20,27-28,31,33H,10,15-18,21-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyIWWNIQPFZCEONH-NSOVKSMOSA-N
MW521.65 g/mol
LogP5.53
Rot. Bonds14

About (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol

(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol (PubChem CID 10918380) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol
PubChem CID10918380
Molecular FormulaC31H39NO6
Molecular Weight521.65 g/mol
Exact Mass521.28
IUPAC Name(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol
SMILESCOc1cc(OC)c(CN([C@@H](CO)c2ccccc2)[C@@H](CCCC2OCCO2)c2ccccc2)c(OC)c1
InChIInChI=1S/C31H39NO6/c1-34-25-19-29(35-2)26(30(20-25)36-3)21-32(28(22-33)24-13-8-5-9-14-24)27(23-11-6-4-7-12-23)15-10-16-31-37-17-18-38-31/h4-9,11-14,19-20,27-28,31,33H,10,15-18,21-22H2,1-3H3/t27-,28-/m0/s1
InChIKeyIWWNIQPFZCEONH-NSOVKSMOSA-N
XLogP5.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol (CID 10918380) is (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol is COc1cc(OC)c(CN([C@@H](CO)c2ccccc2)[C@@H](CCCC2OCCO2)c2ccccc2)c(OC)c1.
What is the InChIKey of (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol?
The InChIKey is IWWNIQPFZCEONH-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H39NO6/c1-34-25-19-29(35-2)26(30(20-25)36-3)21-32(28(22-33)24-13-8-5-9-14-24)27(23-11-6-4-7-12-23)15-10-16-31-37-17-18-38-31/h4-9,11-14,19-20,27-28,31,33H,10,15-18,21-22H2,1-3H3/t27-,28-/m0/s1.
What are the key properties of (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol?
(2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol has a molecular weight of 521.65 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-4-(1,3-dioxolan-2-yl)-1-phenylbutyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]-2-phenylethanol is sourced from PubChem (CID 10918380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).