methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C29H40O9 — CID 11663757

IUPACmethyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC4CCCCO4)[C@]2(COC2CCCCO2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21CC3=O
InChIInChI=1S/C29H40O9/c1-33-25(31)23-24-28(16-36-21-6-2-4-12-34-21)20(37-22-7-3-5-13-35-22)10-11-29(24,38-26(28)32)19-9-8-17-14-27(19,23)15-18(17)30/h17,19-24H,2-16H2,1H3/t17-,19-,20+,21?,22?,23-,24-,27-,28+,29-/m1/s1
InChIKeyUYEKFMOBXPDKBW-LQQKAGHWSA-N
MW532.63 g/mol
LogP3.31
Rot. Bonds6

About methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11663757) has the molecular formula C29H40O9 and a molecular weight of 532.63 g/mol. Its IUPAC name is methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11663757
Molecular FormulaC29H40O9
Molecular Weight532.63 g/mol
Exact Mass532.27
IUPAC Namemethyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC4CCCCO4)[C@]2(COC2CCCCO2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21CC3=O
InChIInChI=1S/C29H40O9/c1-33-25(31)23-24-28(16-36-21-6-2-4-12-34-21)20(37-22-7-3-5-13-35-22)10-11-29(24,38-26(28)32)19-9-8-17-14-27(19,23)15-18(17)30/h17,19-24H,2-16H2,1H3/t17-,19-,20+,21?,22?,23-,24-,27-,28+,29-/m1/s1
InChIKeyUYEKFMOBXPDKBW-LQQKAGHWSA-N
XLogP3.31
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11663757) is methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is COC(=O)[C@H]1[C@H]2[C@@]3(CC[C@H](OC4CCCCO4)[C@]2(COC2CCCCO2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21CC3=O.
What is the InChIKey of methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is UYEKFMOBXPDKBW-LQQKAGHWSA-N. The full InChI is InChI=1S/C29H40O9/c1-33-25(31)23-24-28(16-36-21-6-2-4-12-34-21)20(37-22-7-3-5-13-35-22)10-11-29(24,38-26(28)32)19-9-8-17-14-27(19,23)15-18(17)30/h17,19-24H,2-16H2,1H3/t17-,19-,20+,21?,22?,23-,24-,27-,28+,29-/m1/s1.
What are the key properties of methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 532.63 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,8R,9S,10R,11S,12S)-12-(oxan-2-yloxy)-11-(oxan-2-yloxymethyl)-6,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11663757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).