(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one

C18H28O6Si — CID 162400115

IUPAC(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C18H28O6Si/c1-11-16(13(19)7-12-8-15(20)22-9-12)14(24-17(11)21)10-23-25(5,6)18(2,3)4/h8,13-14,16,19H,1,7,9-10H2,2-6H3/t13-,14+,16+/m0/s1
InChIKeyZJNKXXTTWIHLBS-SQWLQELKSA-N
MW368.50 g/mol
LogP2.34
Rot. Bonds6

About (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one

(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one (PubChem CID 162400115) has the molecular formula C18H28O6Si and a molecular weight of 368.50 g/mol. Its IUPAC name is (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one
PubChem CID162400115
Molecular FormulaC18H28O6Si
Molecular Weight368.50 g/mol
Exact Mass368.17
IUPAC Name(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)CC1=CC(=O)OC1
InChIInChI=1S/C18H28O6Si/c1-11-16(13(19)7-12-8-15(20)22-9-12)14(24-17(11)21)10-23-25(5,6)18(2,3)4/h8,13-14,16,19H,1,7,9-10H2,2-6H3/t13-,14+,16+/m0/s1
InChIKeyZJNKXXTTWIHLBS-SQWLQELKSA-N
XLogP2.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] 2-methylprop-2-enoate
CID 162666449
[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate
CID 162672747
(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate
CID 45359776
Pycnolide
CID 11953938
[(3aR,4R,5R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (E)-2-methylbut-2-enoate
CID 21577300
[(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 162863404
(4-Hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl)methyl acetate
CID 3487854
Ovatifolin
CID 5281492
[(3aR,4R,6Z,10E,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 101993894
(3S,7S,8R,9E,12S)-8-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-diene-5,14-dione
CID 168279264
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10716200
[(3aR,4S,6Z,10Z,11aR)-6-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 14466092

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one (CID 162400115) is (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one is C=C1C(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](O)CC1=CC(=O)OC1.
What is the InChIKey of (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one?
The InChIKey is ZJNKXXTTWIHLBS-SQWLQELKSA-N. The full InChI is InChI=1S/C18H28O6Si/c1-11-16(13(19)7-12-8-15(20)22-9-12)14(24-17(11)21)10-23-25(5,6)18(2,3)4/h8,13-14,16,19H,1,7,9-10H2,2-6H3/t13-,14+,16+/m0/s1.
What are the key properties of (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one?
(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one has a molecular weight of 368.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(1S)-1-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 162400115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).