[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate

C23H34O12 — CID 10391350

IUPAC[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](OC(C)=O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-11-15(8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21)28-9-17(30-12(2)24)19(29-10-27-7)18(11)31-13(3)25/h15-22H,1,8-10H2,2-7H3/t15-,16-,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyDETFXHSKLGMWFJ-GHOSLLHMSA-N
MW502.51 g/mol
LogP0.99
Rot. Bonds8

About [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate

[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate (PubChem CID 10391350) has the molecular formula C23H34O12 and a molecular weight of 502.51 g/mol. Its IUPAC name is [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate
PubChem CID10391350
Molecular FormulaC23H34O12
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](OC(C)=O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C23H34O12/c1-11-15(8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21)28-9-17(30-12(2)24)19(29-10-27-7)18(11)31-13(3)25/h15-22H,1,8-10H2,2-7H3/t15-,16-,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyDETFXHSKLGMWFJ-GHOSLLHMSA-N
XLogP0.99
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
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 [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate with MolForge

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Related Compounds

(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-(methoxymethoxy)-6-methylideneoxepane-3,5-diol
CID 10022390
[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
CID 10029905
[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate
CID 10323782
[(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
[(1S,2R,6R,8R,9R)-9-acetyloxy-4,4-dimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridec-10-en-10-yl]methyl acetate
CID 44244622
[(1S,2R,6R,8R,9S)-9-acetyloxy-4,4-dimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridec-10-en-10-yl]methyl acetate
CID 44244794

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate (CID 10391350) is [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate is C=C1[C@@H](OC(C)=O)[C@H](OCOC)[C@@H](OC(C)=O)CO[C@@H]1C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate?
The InChIKey is DETFXHSKLGMWFJ-GHOSLLHMSA-N. The full InChI is InChI=1S/C23H34O12/c1-11-15(8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21)28-9-17(30-12(2)24)19(29-10-27-7)18(11)31-13(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 [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate?
[(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate has a molecular weight of 502.51 g/mol, XLogP of 0.99, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,7R)-7-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-5-acetyloxy-4-(methoxymethoxy)-6-methylideneoxepan-3-yl] acetate is sourced from PubChem (CID 10391350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).