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

C23H34O12 — CID 10391351

IUPAC[(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](COC(C)=O)O[C@@H]1CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-11-15(8-16-20(31-14(4)26)21-22(33-16)35-23(5,6)34-21)32-17(9-28-12(2)24)19(29-10-27-7)18(11)30-13(3)25/h15-22H,1,8-10H2,2-7H3/t15-,16?,17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyLRROJPDDUHXHLM-DTCKSDGRSA-N
MW502.51 g/mol
LogP0.99
Rot. Bonds9

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

[(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate (PubChem CID 10391351) has the molecular formula C23H34O12 and a molecular weight of 502.51 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate
PubChem CID10391351
Molecular FormulaC23H34O12
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name[(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](COC(C)=O)O[C@@H]1CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-11-15(8-16-20(31-14(4)26)21-22(33-16)35-23(5,6)34-21)32-17(9-28-12(2)24)19(29-10-27-7)18(11)30-13(3)25/h15-22H,1,8-10H2,2-7H3/t15-,16?,17-,18-,19-,20+,21-,22-/m1/s1
InChIKeyLRROJPDDUHXHLM-DTCKSDGRSA-N
XLogP0.99
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate (CID 10391351) is [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate is C=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](COC(C)=O)O[C@@H]1CC1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate?
The InChIKey is LRROJPDDUHXHLM-DTCKSDGRSA-N. The full InChI is InChI=1S/C23H34O12/c1-11-15(8-16-20(31-14(4)26)21-22(33-16)35-23(5,6)34-21)32-17(9-28-12(2)24)19(29-10-27-7)18(11)30-13(3)25/h15-22H,1,8-10H2,2-7H3/t15-,16?,17-,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate has a molecular weight of 502.51 g/mol, XLogP of 0.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-methylideneoxan-2-yl]methyl acetate is sourced from PubChem (CID 10391351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).