(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol

C17H22O4 — CID 10946196

IUPAC(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C17H22O4/c1-4-8-14(18)16-15(20-17(2,3)21-16)12-19-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-16,18H,8,11-12H2,2-3H3/t14-,15-,16-/m0/s1
InChIKeyDGRPDRANYZELCK-JYJNAYRXSA-N
MW290.36 g/mol
LogP2.11
Rot. Bonds6

About (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol

(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol (PubChem CID 10946196) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
PubChem CID10946196
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
SMILESC#CC[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1
InChIInChI=1S/C17H22O4/c1-4-8-14(18)16-15(20-17(2,3)21-16)12-19-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-16,18H,8,11-12H2,2-3H3/t14-,15-,16-/m0/s1
InChIKeyDGRPDRANYZELCK-JYJNAYRXSA-N
XLogP2.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-[(1S)-1-prop-2-enoxybut-3-ynyl]-1,3-dioxolane
CID 101187020
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
(4R,5S)-4-[chloro(phenylsulfanyl)methyl]-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 135068570
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
bis[(2R,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 102597561

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The IUPAC name of (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol (CID 10946196) is (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol.
What is the SMILES notation for (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The canonical SMILES for (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol is C#CC[C@H](O)[C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1.
What is the InChIKey of (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol?
The InChIKey is DGRPDRANYZELCK-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-8-14(18)16-15(20-17(2,3)21-16)12-19-11-13-9-6-5-7-10-13/h1,5-7,9-10,14-16,18H,8,11-12H2,2-3H3/t14-,15-,16-/m0/s1.
What are the key properties of (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol?
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol has a molecular weight of 290.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol is sourced from PubChem (CID 10946196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).