[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate

C24H28O10 — CID 118312027

IUPAC[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
SMILESCOc1cc(C2C=C2)ccc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28O10/c1-12(25)30-11-20-22(31-13(2)26)24(33-15(4)28)23(32-14(3)27)21(34-20)18-9-8-17(16-6-7-16)10-19(18)29-5/h6-10,16,20-24H,11H2,1-5H3/t20-,21+,22-,23+,24+/m1/s1
InChIKeyMUKHVFKSWPQPGY-KNOCVWDGSA-N
MW476.48 g/mol
LogP2.15
Rot. Bonds8

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate (PubChem CID 118312027) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
PubChem CID118312027
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate
SMILESCOc1cc(C2C=C2)ccc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C24H28O10/c1-12(25)30-11-20-22(31-13(2)26)24(33-15(4)28)23(32-14(3)27)21(34-20)18-9-8-17(16-6-7-16)10-19(18)29-5/h6-10,16,20-24H,11H2,1-5H3/t20-,21+,22-,23+,24+/m1/s1
InChIKeyMUKHVFKSWPQPGY-KNOCVWDGSA-N
XLogP2.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(6S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 89287788
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[3-(bromomethyl)-4-chlorophenyl]oxan-2-yl]methyl acetate
CID 131968328
[(2R,3R,5S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 143526182
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
[(3R,5S)-3,4,5-triacetyloxy-6-[5-(1-benzothiophen-2-ylmethyl)-4-fluoro-2-methoxyphenyl]oxan-2-yl]methyl acetate
CID 71057680
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate
CID 102151331

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate (CID 118312027) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate is COc1cc(C2C=C2)ccc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate?
The InChIKey is MUKHVFKSWPQPGY-KNOCVWDGSA-N. The full InChI is InChI=1S/C24H28O10/c1-12(25)30-11-20-22(31-13(2)26)24(33-15(4)28)23(32-14(3)27)21(34-20)18-9-8-17(16-6-7-16)10-19(18)29-5/h6-10,16,20-24H,11H2,1-5H3/t20-,21+,22-,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate has a molecular weight of 476.48 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-cycloprop-2-en-1-yl-2-methoxyphenyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 118312027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).