(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane

C25H30O5 — CID 11080102

IUPAC(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC#C[C@@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H30O5/c1-5-23(28-16-19-9-7-6-8-10-19)22(24-18-29-25(2,3)30-24)17-27-15-20-11-13-21(26-4)14-12-20/h1,6-14,22-24H,15-18H2,2-4H3/t22-,23-,24-/m1/s1
InChIKeyLNKJOGAZZSPBII-WXFUMESZSA-N
MW410.51 g/mol
LogP4.20
Rot. Bonds10

About (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 11080102) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID11080102
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESC#C[C@@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C25H30O5/c1-5-23(28-16-19-9-7-6-8-10-19)22(24-18-29-25(2,3)30-24)17-27-15-20-11-13-21(26-4)14-12-20/h1,6-14,22-24H,15-18H2,2-4H3/t22-,23-,24-/m1/s1
InChIKeyLNKJOGAZZSPBII-WXFUMESZSA-N
XLogP4.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane
CID 101424551
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 11080102) is (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane is C#C[C@@H](OCc1ccccc1)[C@@H](COCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is LNKJOGAZZSPBII-WXFUMESZSA-N. The full InChI is InChI=1S/C25H30O5/c1-5-23(28-16-19-9-7-6-8-10-19)22(24-18-29-25(2,3)30-24)17-27-15-20-11-13-21(26-4)14-12-20/h1,6-14,22-24H,15-18H2,2-4H3/t22-,23-,24-/m1/s1.
What are the key properties of (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 410.51 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 11080102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).