tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate

C10H16O4 — CID 11458302

IUPACtert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/C[C@H](O)CO1
InChIInChI=1S/C10H16O4/c1-10(2,3)14-9(12)5-8-4-7(11)6-13-8/h5,7,11H,4,6H2,1-3H3/b8-5-/t7-/m0/s1
InChIKeyAWLAELYBCCOIAC-BJMRUTCWSA-N
MW200.23 g/mol
LogP0.99
Rot. Bonds1

About tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate

tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate (PubChem CID 11458302) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
PubChem CID11458302
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nametert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
SMILESCC(C)(C)OC(=O)/C=C1/C[C@H](O)CO1
InChIInChI=1S/C10H16O4/c1-10(2,3)14-9(12)5-8-4-7(11)6-13-8/h5,7,11H,4,6H2,1-3H3/b8-5-/t7-/m0/s1
InChIKeyAWLAELYBCCOIAC-BJMRUTCWSA-N
XLogP0.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,6-dihydro-4-methoxy-6-hydroxymethyl-2H-pyran-2-one
CID 56773906
2-(Hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one
CID 24823870
Pestalotiopyrone D
CID 52920586
Asteltoxin G
CID 139591700
4 R, 5S-Talactone C
CID 156580706
4 S, 5S-Talactone C
CID 156580707
6-[(2S,3S)-2,3-dihydroxybutan-2-yl]-4-methoxypyran-2-one
CID 163024893
Desoxyascorbinsaure
CID 102600573
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
(r)-4-(Allyloxy)-5-((s)-1,2-dihydroxyethyl)-3-hydroxyfuran-2(5h)-one
CID 10656342
tert-butyl (2E)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
CID 11458303
6-[8-(3,4-Dihydroxy-2,4-dimethyloxolan-2-yl)-7-methylocta-1,3,5,7-tetraenyl]-4-methoxy-5-methylpyran-2-one
CID 57173377

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate?
The IUPAC name of tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate (CID 11458302) is tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate.
What is the SMILES notation for tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate?
The canonical SMILES for tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate is CC(C)(C)OC(=O)/C=C1/C[C@H](O)CO1.
What is the InChIKey of tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate?
The InChIKey is AWLAELYBCCOIAC-BJMRUTCWSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(2,3)14-9(12)5-8-4-7(11)6-13-8/h5,7,11H,4,6H2,1-3H3/b8-5-/t7-/m0/s1.
What are the key properties of tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate?
tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate has a molecular weight of 200.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 11458302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).