methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate

C13H18O5 — CID 90213216

IUPACmethyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(CC2O[C@H]23)O1
InChIInChI=1S/C13H18O5/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10+,12+,13-/m1/s1
InChIKeyHCZOLCPNDNZLAF-ZARZRQCQSA-N
MW254.28 g/mol
LogP0.80
Rot. Bonds2

About methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate

methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate (PubChem CID 90213216) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
PubChem CID90213216
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
SMILESCOC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(CC2O[C@H]23)O1
InChIInChI=1S/C13H18O5/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10+,12+,13-/m1/s1
InChIKeyHCZOLCPNDNZLAF-ZARZRQCQSA-N
XLogP0.80
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate (CID 90213216) is methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate is COC(=O)CC1CC[C@@H]2O[C@@H]3C[C@]2(CC2O[C@H]23)O1.
What is the InChIKey of methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The InChIKey is HCZOLCPNDNZLAF-ZARZRQCQSA-N. The full InChI is InChI=1S/C13H18O5/c1-15-11(14)4-7-2-3-10-13(18-7)5-8(16-10)12-9(6-13)17-12/h7-10,12H,2-6H2,1H3/t7?,8-,9?,10+,12+,13-/m1/s1.
What are the key properties of methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate has a molecular weight of 254.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,6S,8R,9R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate is sourced from PubChem (CID 90213216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).