1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol

C20H28O5 — CID 22986698

IUPAC1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol
SMILESCOc1ccc(C(O)CC#CC(O)CC[C@@H]2OC(C)(C)OC2C)cc1
InChIInChI=1S/C20H28O5/c1-14-19(25-20(2,3)24-14)13-10-16(21)6-5-7-18(22)15-8-11-17(23-4)12-9-15/h8-9,11-12,14,16,18-19,21-22H,7,10,13H2,1-4H3/t14?,16?,18?,19-/m0/s1
InChIKeyRJRDXYABOKKKFJ-FAQOJWHQSA-N
MW348.44 g/mol
LogP2.80
Rot. Bonds6

About 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol

1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol (PubChem CID 22986698) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol
PubChem CID22986698
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol
SMILESCOc1ccc(C(O)CC#CC(O)CC[C@@H]2OC(C)(C)OC2C)cc1
InChIInChI=1S/C20H28O5/c1-14-19(25-20(2,3)24-14)13-10-16(21)6-5-7-18(22)15-8-11-17(23-4)12-9-15/h8-9,11-12,14,16,18-19,21-22H,7,10,13H2,1-4H3/t14?,16?,18?,19-/m0/s1
InChIKeyRJRDXYABOKKKFJ-FAQOJWHQSA-N
XLogP2.80
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-methoxyphenyl)-4-trimethylsilylbut-3-yn-1-ol
CID 134861734
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
(4R,5R)-4,5-bis[(4-methoxyphenyl)sulfanylmethyl]-2,2-dimethyl-1,3-dioxolane
CID 101186681
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylcyclopropan-1-ol
CID 102346036
1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 61101415
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
2-[(2,2-dimethyloxan-4-yl)amino]-1-(4-methoxyphenyl)ethanol
CID 13438548
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol?
The IUPAC name of 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol (CID 22986698) is 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol.
What is the SMILES notation for 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol?
The canonical SMILES for 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol is COc1ccc(C(O)CC#CC(O)CC[C@@H]2OC(C)(C)OC2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol?
The InChIKey is RJRDXYABOKKKFJ-FAQOJWHQSA-N. The full InChI is InChI=1S/C20H28O5/c1-14-19(25-20(2,3)24-14)13-10-16(21)6-5-7-18(22)15-8-11-17(23-4)12-9-15/h8-9,11-12,14,16,18-19,21-22H,7,10,13H2,1-4H3/t14?,16?,18?,19-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol?
1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol has a molecular weight of 348.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol is sourced from PubChem (CID 22986698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).