ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate

C18H28O7 — CID 15416995

IUPACethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@H]4CCCO[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H28O7/c1-2-21-18(20)9-12-10(19)6-14-16(24-12)8-17-15(25-14)7-13-11(23-17)4-3-5-22-13/h10-17,19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-,16-,17+/m0/s1
InChIKeyBEZHJKQIUNZGKY-YHVZMVIRSA-N
MW356.42 g/mol
LogP0.95
Rot. Bonds3

About ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate

ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate (PubChem CID 15416995) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate
PubChem CID15416995
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nameethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate
SMILESCCOC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@H]4CCCO[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H28O7/c1-2-21-18(20)9-12-10(19)6-14-16(24-12)8-17-15(25-14)7-13-11(23-17)4-3-5-22-13/h10-17,19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-,16-,17+/m0/s1
InChIKeyBEZHJKQIUNZGKY-YHVZMVIRSA-N
XLogP0.95
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate (CID 15416995) is ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate is CCOC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@H]4CCCO[C@@H]4C[C@@H]3O[C@@H]2C[C@@H]1O.
What is the InChIKey of ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate?
The InChIKey is BEZHJKQIUNZGKY-YHVZMVIRSA-N. The full InChI is InChI=1S/C18H28O7/c1-2-21-18(20)9-12-10(19)6-14-16(24-12)8-17-15(25-14)7-13-11(23-17)4-3-5-22-13/h10-17,19H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-,16-,17+/m0/s1.
What are the key properties of ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate?
ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate has a molecular weight of 356.42 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,5S,6R,8S,10R,12S,17R)-5-hydroxy-2,7,11,16-tetraoxatetracyclo[8.8.0.03,8.012,17]octadecan-6-yl]acetate is sourced from PubChem (CID 15416995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).