[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate

C14H22O8 — CID 11174573

IUPAC[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate
SMILESCC(=O)OC1OC(C)(C)O[C@H]1[C@H](OC=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O8/c1-8(16)19-12-11(21-14(4,5)22-12)10(17-7-15)9-6-18-13(2,3)20-9/h7,9-12H,6H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyHSFYXXYPNHHAAW-YIBTVLSRSA-N
MW318.32 g/mol
LogP0.72
Rot. Bonds5

About [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate

[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate (PubChem CID 11174573) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate.

Molecular Properties

Compound Name[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate
PubChem CID11174573
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate
SMILESCC(=O)OC1OC(C)(C)O[C@H]1[C@H](OC=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22O8/c1-8(16)19-12-11(21-14(4,5)22-12)10(17-7-15)9-6-18-13(2,3)20-9/h7,9-12H,6H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyHSFYXXYPNHHAAW-YIBTVLSRSA-N
XLogP0.72
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 24814903
[(R)-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 100983038
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
(4S,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11118793
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
sodium (4S)-4-[(4R,5R)-5-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511278
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-2-methylpropanal
CID 12641543
[(R)-[(3aR,6R,6aR)-4-(dichloromethylidene)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10340735
[(1R,2S)-3-chloro-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-iodo-2-methoxypropyl] formate
CID 101336244
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate?
The IUPAC name of [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate (CID 11174573) is [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate.
What is the SMILES notation for [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate?
The canonical SMILES for [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate is CC(=O)OC1OC(C)(C)O[C@H]1[C@H](OC=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate?
The InChIKey is HSFYXXYPNHHAAW-YIBTVLSRSA-N. The full InChI is InChI=1S/C14H22O8/c1-8(16)19-12-11(21-14(4,5)22-12)10(17-7-15)9-6-18-13(2,3)20-9/h7,9-12H,6H2,1-5H3/t9-,10-,11+,12?/m1/s1.
What are the key properties of [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate?
[(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate has a molecular weight of 318.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-formyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl] acetate is sourced from PubChem (CID 11174573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).