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

C14H20O4 — CID 135242532

IUPACmethyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2C[C@H]23)O1
InChIInChI=1S/C14H20O4/c1-16-13(15)5-9-2-3-12-14(18-9)6-8-4-10(8)11(7-14)17-12/h8-12H,2-7H2,1H3/t8-,9-,10-,11-,12+,14+/m1/s1
InChIKeyUEDTYAXAKPDXBB-QOXTVGHNSA-N
MW252.31 g/mol
LogP1.66
Rot. Bonds2

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

methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate (PubChem CID 135242532) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
PubChem CID135242532
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2C[C@H]23)O1
InChIInChI=1S/C14H20O4/c1-16-13(15)5-9-2-3-12-14(18-9)6-8-4-10(8)11(7-14)17-12/h8-12H,2-7H2,1H3/t8-,9-,10-,11-,12+,14+/m1/s1
InChIKeyUEDTYAXAKPDXBB-QOXTVGHNSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate (CID 135242532) is methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H]3C[C@]2(C[C@H]2C[C@H]23)O1.
What is the InChIKey of methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
The InChIKey is UEDTYAXAKPDXBB-QOXTVGHNSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-13(15)5-9-2-3-12-14(18-9)6-8-4-10(8)11(7-14)17-12/h8-12H,2-7H2,1H3/t8-,9-,10-,11-,12+,14+/m1/s1.
What are the key properties of methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate?
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate is sourced from PubChem (CID 135242532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).