[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate

C29H40O11 — CID 10603010

IUPAC[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)(C)C2CC[C@@]3(C)[C@@H]4C(=O)C=C(C)[C@H]3C24)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H40O11/c1-13-11-19(34)23-21-18(9-10-29(23,8)22(13)21)28(6,7)40-27-26(38-17(5)33)25(37-16(4)32)24(36-15(3)31)20(39-27)12-35-14(2)30/h11,18,20-27H,9-10,12H2,1-8H3/t18?,20-,21?,22-,23+,24-,25+,26-,27+,29+/m0/s1
InChIKeyQCZUDYQINKDNMP-UQBPPHSWSA-N
MW564.63 g/mol
LogP2.67
Rot. Bonds8

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate (PubChem CID 10603010) has the molecular formula C29H40O11 and a molecular weight of 564.63 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate
PubChem CID10603010
Molecular FormulaC29H40O11
Molecular Weight564.63 g/mol
Exact Mass564.26
IUPAC Name[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](OC(C)(C)C2CC[C@@]3(C)[C@@H]4C(=O)C=C(C)[C@H]3C24)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C29H40O11/c1-13-11-19(34)23-21-18(9-10-29(23,8)22(13)21)28(6,7)40-27-26(38-17(5)33)25(37-16(4)32)24(36-15(3)31)20(39-27)12-35-14(2)30/h11,18,20-27H,9-10,12H2,1-8H3/t18?,20-,21?,22-,23+,24-,25+,26-,27+,29+/m0/s1
InChIKeyQCZUDYQINKDNMP-UQBPPHSWSA-N
XLogP2.67
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
CID 45050579
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate (CID 10603010) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](OC(C)(C)C2CC[C@@]3(C)[C@@H]4C(=O)C=C(C)[C@H]3C24)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The InChIKey is QCZUDYQINKDNMP-UQBPPHSWSA-N. The full InChI is InChI=1S/C29H40O11/c1-13-11-19(34)23-21-18(9-10-29(23,8)22(13)21)28(6,7)40-27-26(38-17(5)33)25(37-16(4)32)24(36-15(3)31)20(39-27)12-35-14(2)30/h11,18,20-27H,9-10,12H2,1-8H3/t18?,20-,21?,22-,23+,24-,25+,26-,27+,29+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate has a molecular weight of 564.63 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1R,3R,6R,7R)-6,8-dimethyl-10-oxo-3-tricyclo[4.4.0.02,7]dec-8-enyl]propan-2-yloxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10603010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).