(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol

C10H18O3 — CID 11816294

IUPAC(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol
SMILESCC(C)(O)[C@@H]1C=C[C@]1(C)[C@H](O)CO
InChIInChI=1S/C10H18O3/c1-9(2,13)7-4-5-10(7,3)8(12)6-11/h4-5,7-8,11-13H,6H2,1-3H3/t7-,8+,10-/m0/s1
InChIKeyAAHAXBHXUPJFGN-XKSSXDPKSA-N
MW186.25 g/mol
LogP0.30
Rot. Bonds3

About (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol

(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol (PubChem CID 11816294) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol
PubChem CID11816294
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol
SMILESCC(C)(O)[C@@H]1C=C[C@]1(C)[C@H](O)CO
InChIInChI=1S/C10H18O3/c1-9(2,13)7-4-5-10(7,3)8(12)6-11/h4-5,7-8,11-13H,6H2,1-3H3/t7-,8+,10-/m0/s1
InChIKeyAAHAXBHXUPJFGN-XKSSXDPKSA-N
XLogP0.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol (CID 11816294) is (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol is CC(C)(O)[C@@H]1C=C[C@]1(C)[C@H](O)CO.
What is the InChIKey of (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol?
The InChIKey is AAHAXBHXUPJFGN-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2,13)7-4-5-10(7,3)8(12)6-11/h4-5,7-8,11-13H,6H2,1-3H3/t7-,8+,10-/m0/s1.
What are the key properties of (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol?
(1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol has a molecular weight of 186.25 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,4R)-4-(2-hydroxypropan-2-yl)-1-methylcyclobut-2-en-1-yl]ethane-1,2-diol is sourced from PubChem (CID 11816294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).