(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol

C16H22O3 — CID 11851361

IUPAC(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol
SMILESC[C@@]1(COCc2ccccc2)C=C[C@]1(C)[C@H](O)CO
InChIInChI=1S/C16H22O3/c1-15(8-9-16(15,2)14(18)10-17)12-19-11-13-6-4-3-5-7-13/h3-9,14,17-18H,10-12H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyOZBKLEVRVZOFJH-OWCLPIDISA-N
MW262.35 g/mol
LogP2.14
Rot. Bonds6

About (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol

(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol (PubChem CID 11851361) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol
PubChem CID11851361
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol
SMILESC[C@@]1(COCc2ccccc2)C=C[C@]1(C)[C@H](O)CO
InChIInChI=1S/C16H22O3/c1-15(8-9-16(15,2)14(18)10-17)12-19-11-13-6-4-3-5-7-13/h3-9,14,17-18H,10-12H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyOZBKLEVRVZOFJH-OWCLPIDISA-N
XLogP2.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 59866645
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol (CID 11851361) is (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol is C[C@@]1(COCc2ccccc2)C=C[C@]1(C)[C@H](O)CO.
What is the InChIKey of (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol?
The InChIKey is OZBKLEVRVZOFJH-OWCLPIDISA-N. The full InChI is InChI=1S/C16H22O3/c1-15(8-9-16(15,2)14(18)10-17)12-19-11-13-6-4-3-5-7-13/h3-9,14,17-18H,10-12H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol?
(1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol has a molecular weight of 262.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,4R)-1,4-dimethyl-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]ethane-1,2-diol is sourced from PubChem (CID 11851361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).