(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate

C23H30O6 — CID 634088

IUPAC(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate
SMILESCC(=O)OC1CC23C(=O)OC(C)C2CCC3C2CCC3=CC(=O)CCC3(C)C12O
InChIInChI=1S/C23H30O6/c1-12-16-6-7-17-18-5-4-14-10-15(25)8-9-21(14,3)23(18,27)19(29-13(2)24)11-22(16,17)20(26)28-12/h10,12,16-19,27H,4-9,11H2,1-3H3
InChIKeyNOPRDWVLAIDOQA-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.72
Rot. Bonds1

About (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate

(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate (PubChem CID 634088) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate.

Molecular Properties

Compound Name(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate
PubChem CID634088
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate
SMILESCC(=O)OC1CC23C(=O)OC(C)C2CCC3C2CCC3=CC(=O)CCC3(C)C12O
InChIInChI=1S/C23H30O6/c1-12-16-6-7-17-18-5-4-14-10-15(25)8-9-21(14,3)23(18,27)19(29-13(2)24)11-22(16,17)20(26)28-12/h10,12,16-19,27H,4-9,11H2,1-3H3
InChIKeyNOPRDWVLAIDOQA-UHFFFAOYSA-N
XLogP2.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate?
The IUPAC name of (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate (CID 634088) is (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate.
What is the SMILES notation for (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate?
The canonical SMILES for (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate is CC(=O)OC1CC23C(=O)OC(C)C2CCC3C2CCC3=CC(=O)CCC3(C)C12O.
What is the InChIKey of (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate?
The InChIKey is NOPRDWVLAIDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-12-16-6-7-17-18-5-4-14-10-15(25)8-9-21(14,3)23(18,27)19(29-13(2)24)11-22(16,17)20(26)28-12/h10,12,16-19,27H,4-9,11H2,1-3H3.
What are the key properties of (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate?
(12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate has a molecular weight of 402.49 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12-hydroxy-6,13-dimethyl-8,16-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-11-yl) acetate is sourced from PubChem (CID 634088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).