(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one

C13H20O6 — CID 11346311

IUPAC(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
SMILESC=C[C@H](C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C13H20O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-10,14,16H,1,6H2,2-4H3/t7-,8-,9+,10-,13-/m0/s1
InChIKeyPEYRHECGDCBKMH-UNLLLRGISA-N
MW272.30 g/mol
LogP-0.02
Rot. Bonds3

About (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one

(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one (PubChem CID 11346311) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
PubChem CID11346311
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one
SMILESC=C[C@H](C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C13H20O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-10,14,16H,1,6H2,2-4H3/t7-,8-,9+,10-,13-/m0/s1
InChIKeyPEYRHECGDCBKMH-UNLLLRGISA-N
XLogP-0.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one with MolForge

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Related Compounds

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(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
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CID 70380370
ethyl 2-[4-[(1S,2S)-1-[2-(2-ethoxy-2-oxoethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methyl-4-oxo-3-prop-1-en-2-yloxyhex-5-en-2-yl]-2-methyl-1,3-dioxolan-2-yl]acetate
CID 88971758
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CID 89194671
2-[(4-Hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
CID 123961678
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
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CID 157714738
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 160576062
(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol;(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 160576063

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one?
The IUPAC name of (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one (CID 11346311) is (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one?
The canonical SMILES for (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one is C=C[C@H](C)[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one?
The InChIKey is PEYRHECGDCBKMH-UNLLLRGISA-N. The full InChI is InChI=1S/C13H20O6/c1-5-7(2)13(16)10(14)9(18-11(13)15)8-6-17-12(3,4)19-8/h5,7-10,14,16H,1,6H2,2-4H3/t7-,8-,9+,10-,13-/m0/s1.
What are the key properties of (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one?
(3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one has a molecular weight of 272.30 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-[(2S)-but-3-en-2-yl]-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxyoxolan-2-one is sourced from PubChem (CID 11346311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).