[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

C18H26O6 — CID 102074059

IUPAC[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@@H]1CC[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C18H26O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6,9-10,12-15H,7-8H2,1-5H3/b11-6+/t12-,13-,14+,15-/m0/s1
InChIKeyVXSINWPDHIPMHJ-QFGBMDHOSA-N
MW338.40 g/mol
LogP2.67
Rot. Bonds5

About [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate

[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 102074059) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
PubChem CID102074059
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@@H]1CC[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C18H26O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6,9-10,12-15H,7-8H2,1-5H3/b11-6+/t12-,13-,14+,15-/m0/s1
InChIKeyVXSINWPDHIPMHJ-QFGBMDHOSA-N
XLogP2.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
6,7-Dihydrophomopsolide B
CID 11460721
Dihydrophomopsolide B
CID 10108705
[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 2-methylbut-2-enoate
CID 162870098
[(1S,2R,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] (Z)-2-methylbut-2-enoate
CID 163190884
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate (CID 102074059) is [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C=CC(=O)O[C@@H]1CC[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is VXSINWPDHIPMHJ-QFGBMDHOSA-N. The full InChI is InChI=1S/C18H26O6/c1-6-11(2)17(20)22-15-9-10-16(19)21-14(15)8-7-13-12(3)23-18(4,5)24-13/h6,9-10,12-15H,7-8H2,1-5H3/b11-6+/t12-,13-,14+,15-/m0/s1.
What are the key properties of [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate?
[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102074059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).