(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate

C22H28O4 — CID 3260293

IUPAC(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate
SMILESCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3
InChIInChI=1S/C22H28O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h6-8,10,15,17,19,24H,3-5,9,11-13H2,1-2H3
InChIKeyOJLWVPDNBQAHRT-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.29
Rot. Bonds2

About (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate

(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate (PubChem CID 3260293) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate.

Molecular Properties

Compound Name(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate
PubChem CID3260293
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate
SMILESCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3
InChIInChI=1S/C22H28O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h6-8,10,15,17,19,24H,3-5,9,11-13H2,1-2H3
InChIKeyOJLWVPDNBQAHRT-UHFFFAOYSA-N
XLogP4.29
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate?
The IUPAC name of (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate (CID 3260293) is (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate.
What is the SMILES notation for (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate?
The canonical SMILES for (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate is CC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3.
What is the InChIKey of (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate?
The InChIKey is OJLWVPDNBQAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h6-8,10,15,17,19,24H,3-5,9,11-13H2,1-2H3.
What are the key properties of (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate?
(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate has a molecular weight of 356.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-yl)methyl acetate is sourced from PubChem (CID 3260293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).