(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol

C21H26O5 — CID 6440407

IUPAC(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
SMILESC/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1
InChIKeyNUDWCJJMQATDKB-NPNYKPOCSA-N
MW358.43 g/mol
LogP4.25
Rot. Bonds8

About (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol

(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol (PubChem CID 6440407) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
PubChem CID6440407
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol
SMILESC/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1
InChIKeyNUDWCJJMQATDKB-NPNYKPOCSA-N
XLogP4.25
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The IUPAC name of (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol (CID 6440407) is (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol.
What is the SMILES notation for (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The canonical SMILES for (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol is C/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
The InChIKey is NUDWCJJMQATDKB-NPNYKPOCSA-N. The full InChI is InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1.
What are the key properties of (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol?
(1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol has a molecular weight of 358.43 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol is sourced from PubChem (CID 6440407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).