5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione

C21H30O5 — CID 128964472

IUPAC5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
SMILESCC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C(O)CC(=O)C3(C)C1C2
InChIInChI=1S/C21H30O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-16,23H,6-10H2,1-5H3
InChIKeyWNQOWPFARWIGAD-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.15
Rot. Bonds

About 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione

5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione (PubChem CID 128964472) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione.

Molecular Properties

Compound Name5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
PubChem CID128964472
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
SMILESCC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C(O)CC(=O)C3(C)C1C2
InChIInChI=1S/C21H30O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-16,23H,6-10H2,1-5H3
InChIKeyWNQOWPFARWIGAD-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione?
The IUPAC name of 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione (CID 128964472) is 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione.
What is the SMILES notation for 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione?
The canonical SMILES for 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione is CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C(O)CC(=O)C3(C)C1C2.
What is the InChIKey of 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione?
The InChIKey is WNQOWPFARWIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-16,23H,6-10H2,1-5H3.
What are the key properties of 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione?
5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione has a molecular weight of 362.47 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione is sourced from PubChem (CID 128964472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).