(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one

C16H24O6 — CID 10935871

IUPAC(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@]1(O)C(=O)CC1(C(C)CC)OCCO1
InChIInChI=1S/C16H24O6/c1-5-11(3)15(21-7-8-22-15)9-12(17)16(19)13(18)20-10-14(16,4)6-2/h6,11,19H,2,5,7-10H2,1,3-4H3/t11?,14-,16+/m0/s1
InChIKeyNQDDXGCMZVSNAO-TWZNPMNKSA-N
MW312.36 g/mol
LogP1.22
Rot. Bonds6

About (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one

(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one (PubChem CID 10935871) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
PubChem CID10935871
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one
SMILESC=C[C@@]1(C)COC(=O)[C@]1(O)C(=O)CC1(C(C)CC)OCCO1
InChIInChI=1S/C16H24O6/c1-5-11(3)15(21-7-8-22-15)9-12(17)16(19)13(18)20-10-14(16,4)6-2/h6,11,19H,2,5,7-10H2,1,3-4H3/t11?,14-,16+/m0/s1
InChIKeyNQDDXGCMZVSNAO-TWZNPMNKSA-N
XLogP1.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
CID 123307862
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadec-9-enoic acid
CID 123414719
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid
CID 123965533
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556
(3R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 10015263
(3S,5R)-3-but-3-en-2-yl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 10333323
(3S,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10567248
(3R,4S)-4-ethenyl-3-[(3R,4S)-3-hydroxy-4-methylhexanoyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10615169
methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10638995
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
(4S)-4-ethenyl-3-[1-hydroxy-2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-3-(methoxymethoxy)-4-methyloxolan-2-one
CID 10969984
(3S,4S)-4-ethenyl-3-(methoxymethoxy)-4-methyl-3-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)acetyl]oxolan-2-one
CID 11046128

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one?
The IUPAC name of (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one (CID 10935871) is (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one.
What is the SMILES notation for (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one?
The canonical SMILES for (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one is C=C[C@@]1(C)COC(=O)[C@]1(O)C(=O)CC1(C(C)CC)OCCO1.
What is the InChIKey of (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one?
The InChIKey is NQDDXGCMZVSNAO-TWZNPMNKSA-N. The full InChI is InChI=1S/C16H24O6/c1-5-11(3)15(21-7-8-22-15)9-12(17)16(19)13(18)20-10-14(16,4)6-2/h6,11,19H,2,5,7-10H2,1,3-4H3/t11?,14-,16+/m0/s1.
What are the key properties of (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one?
(3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one has a molecular weight of 312.36 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[2-(2-butan-2-yl-1,3-dioxolan-2-yl)acetyl]-4-ethenyl-3-hydroxy-4-methyloxolan-2-one is sourced from PubChem (CID 10935871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).