(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione

C13H18O6 — CID 10378416

IUPAC(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(OC)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-5-6-13(16-4)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+,13-/m0/s1
InChIKeyJAWOUQLGXRRLOD-RWEMILLDSA-N
MW270.28 g/mol
LogP0.59
Rot. Bonds4

About (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione

(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione (PubChem CID 10378416) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
PubChem CID10378416
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@@]1(OC)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O
InChIInChI=1S/C13H18O6/c1-5-6-13(16-4)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+,13-/m0/s1
InChIKeyJAWOUQLGXRRLOD-RWEMILLDSA-N
XLogP0.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.59
H-Bond Donors ≤ 50
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

(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
Methyl 3,4-bis(ethenyl)-1-methyl-6-oxo-2,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 73103068
methyl (3aR,4S,6S,6aS)-6-methoxy-2,2-dimethyl-4-[(3R)-pent-1-en-3-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 100977637
(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
CID 59047977
(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 59901843
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 6-(2-methylpropyl)octadeca-9,12-dienoate
CID 90756803
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl] 3-methyloctadec-9-enoate
CID 123946415
(3aR,7R,7aR)-7-methoxy-2,2-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365175
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 3741489
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-prop-2-enyloxolane-2,4-dione
CID 9992556

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione (CID 10378416) is (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione is C=CC[C@@]1(OC)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)C1=O.
What is the InChIKey of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is JAWOUQLGXRRLOD-RWEMILLDSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-6-13(16-4)10(14)9(18-11(13)15)8-7-17-12(2,3)19-8/h5,8-9H,1,6-7H2,2-4H3/t8-,9+,13-/m0/s1.
What are the key properties of (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione?
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 270.28 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 10378416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).