[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate

C29H36O13 — CID 163049997

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)[C@@H](C)C(=O)O4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,14,19,22,24-26,28H,7-8,10-12H2,1-6H3/t14-,19-,22-,24-,25+,26-,28-,29+/m1/s1
InChIKeyGUKVRBVITJAFHG-UFTWWUHJSA-N
MW592.59 g/mol
LogP1.64
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 163049997) has the molecular formula C29H36O13 and a molecular weight of 592.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID163049997
Molecular FormulaC29H36O13
Molecular Weight592.59 g/mol
Exact Mass592.22
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)[C@@H](C)C(=O)O4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C29H36O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,14,19,22,24-26,28H,7-8,10-12H2,1-6H3/t14-,19-,22-,24-,25+,26-,28-,29+/m1/s1
InChIKeyGUKVRBVITJAFHG-UFTWWUHJSA-N
XLogP1.64
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate (CID 163049997) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)[C@@H](C)C(=O)O4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is GUKVRBVITJAFHG-UFTWWUHJSA-N. The full InChI is InChI=1S/C29H36O13/c1-13-9-21(34)23-20(8-7-19-10-29(13,23)42-27(35)14(19)2)11-37-28-26(40-18(6)33)25(39-17(5)32)24(38-16(4)31)22(41-28)12-36-15(3)30/h9,14,19,22,24-26,28H,7-8,10-12H2,1-6H3/t14-,19-,22-,24-,25+,26-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 592.59 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S,9R,10R)-2,10-dimethyl-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163049997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).