(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

C27H29NO4S — CID 142138089

IUPAC(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC#C/C=C\C(=C/CO)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C27H29NO4S/c1-2-3-6-21(13-17-29)27-26(32-24-12-9-22(30)19-25(24)33-27)20-7-10-23(11-8-20)31-18-16-28-14-4-5-15-28/h1,3,6-13,19,26-27,29-30H,4-5,14-18H2/b6-3-,21-13+/t26-,27+/m0/s1
InChIKeyLUFJUCMXJDUHFU-BWQYWNDRSA-N
MW463.60 g/mol
LogP4.57
Rot. Bonds8

About (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 142138089) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID142138089
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC#C/C=C\C(=C/CO)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C27H29NO4S/c1-2-3-6-21(13-17-29)27-26(32-24-12-9-22(30)19-25(24)33-27)20-7-10-23(11-8-20)31-18-16-28-14-4-5-15-28/h1,3,6-13,19,26-27,29-30H,4-5,14-18H2/b6-3-,21-13+/t26-,27+/m0/s1
InChIKeyLUFJUCMXJDUHFU-BWQYWNDRSA-N
XLogP4.57
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 75010283
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol
CID 142819059
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2S)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10183234
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10139666
(2S,3R)-2-[4-[2-[(2R,3R)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10152507
(2S,3R)-2-[4-[2-[(2S,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10162678

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 142138089) is (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is C#C/C=C\C(=C/CO)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is LUFJUCMXJDUHFU-BWQYWNDRSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-2-3-6-21(13-17-29)27-26(32-24-12-9-22(30)19-25(24)33-27)20-7-10-23(11-8-20)31-18-16-28-14-4-5-15-28/h1,3,6-13,19,26-27,29-30H,4-5,14-18H2/b6-3-,21-13+/t26-,27+/m0/s1.
What are the key properties of (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 463.60 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 142138089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).