3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol

C29H43NO9S — CID 18642295

IUPAC3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
SMILESCCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCN(C)C
InChIInChI=1S/C29H43NO9S/c1-7-13-38-29-26(37-14-8-12-31)18-21(19-27(29)40(32,33)15-11-30(2)3)23-10-9-22(39-23)20-16-24(34-4)28(36-6)25(17-20)35-5/h16-19,22-23,31H,7-15H2,1-6H3/t22-,23-/m0/s1
InChIKeyZEAUATZLKCEVAM-GOTSBHOMSA-N
MW581.73 g/mol
LogP4.19
Rot. Bonds16

About 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol

3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol (PubChem CID 18642295) has the molecular formula C29H43NO9S and a molecular weight of 581.73 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
PubChem CID18642295
Molecular FormulaC29H43NO9S
Molecular Weight581.73 g/mol
Exact Mass581.27
IUPAC Name3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
SMILESCCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCN(C)C
InChIInChI=1S/C29H43NO9S/c1-7-13-38-29-26(37-14-8-12-31)18-21(19-27(29)40(32,33)15-11-30(2)3)23-10-9-22(39-23)20-16-24(34-4)28(36-6)25(17-20)35-5/h16-19,22-23,31H,7-15H2,1-6H3/t22-,23-/m0/s1
InChIKeyZEAUATZLKCEVAM-GOTSBHOMSA-N
XLogP4.19
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol (CID 18642295) is 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol is CCCOc1c(OCCCO)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCN(C)C.
What is the InChIKey of 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?
The InChIKey is ZEAUATZLKCEVAM-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H43NO9S/c1-7-13-38-29-26(37-14-8-12-31)18-21(19-27(29)40(32,33)15-11-30(2)3)23-10-9-22(39-23)20-16-24(34-4)28(36-6)25(17-20)35-5/h16-19,22-23,31H,7-15H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol?
3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol has a molecular weight of 581.73 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 18642295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).