[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate

C28H36O12 — CID 101364128

IUPAC[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H36O12/c1-14-19(21(36-16(3)30)24(37-17(4)31)26(32-7)34-14)20(35-15(2)29)23-22(33-13-18-11-9-8-10-12-18)25-27(38-23)40-28(5,6)39-25/h8-12,19-27H,1,13H2,2-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1
InChIKeyNUZVFNFVBINWJU-RERPHQIASA-N
MW564.58 g/mol
LogP2.38
Rot. Bonds9

About [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate

[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate (PubChem CID 101364128) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
PubChem CID101364128
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate
SMILESC=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C28H36O12/c1-14-19(21(36-16(3)30)24(37-17(4)31)26(32-7)34-14)20(35-15(2)29)23-22(33-13-18-11-9-8-10-12-18)25-27(38-23)40-28(5,6)39-25/h8-12,19-27H,1,13H2,2-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1
InChIKeyNUZVFNFVBINWJU-RERPHQIASA-N
XLogP2.38
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate with MolForge

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Related Compounds

methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(1R,2S,3R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propane-1,2,3-triol
CID 134931111
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
[(1R)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl] acetate
CID 102317400
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 122216735
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
(3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-methoxyphenyl)propanoic acid
CID 11590003
[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11285509
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate (CID 101364128) is [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate is C=C1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
The InChIKey is NUZVFNFVBINWJU-RERPHQIASA-N. The full InChI is InChI=1S/C28H36O12/c1-14-19(21(36-16(3)30)24(37-17(4)31)26(32-7)34-14)20(35-15(2)29)23-22(33-13-18-11-9-8-10-12-18)25-27(38-23)40-28(5,6)39-25/h8-12,19-27H,1,13H2,2-7H3/t19-,20-,21-,22-,23+,24+,25+,26-,27+/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate?
[(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate has a molecular weight of 564.58 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-[(S)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-acetyloxymethyl]-3-acetyloxy-2-methoxy-6-methylideneoxan-4-yl] acetate is sourced from PubChem (CID 101364128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).