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

C22H30O4 — CID 2517

IUPAC(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl)methyl acetate
SMILESCC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3
InChIInChI=1S/C22H30O4/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/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3
InChIKeyPTGGVIKFNQSFBY-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.21
Rot. Bonds2

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

(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl)methyl acetate (PubChem CID 2517) has the molecular formula C22H30O4 and a molecular weight of 358.48 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-dien-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-dien-17-yl)methyl acetate
PubChem CID2517
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl)methyl acetate
SMILESCC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3
InChIInChI=1S/C22H30O4/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/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3
InChIKeyPTGGVIKFNQSFBY-UHFFFAOYSA-N
XLogP4.21
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(1S,4S,12S,13R,16S,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-ol
CID 10018664

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-dien-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-dien-17-yl)methyl acetate (CID 2517) is (17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-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-dien-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-dien-17-yl)methyl acetate is CC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(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-dien-17-yl)methyl acetate?
The InChIKey is PTGGVIKFNQSFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/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/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3.
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-dien-17-yl)methyl acetate?
(17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-yl)methyl acetate has a molecular weight of 358.48 g/mol, XLogP of 4.21, 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-dien-17-yl)methyl acetate is sourced from PubChem (CID 2517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).