(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate

C22H30O8 — CID 163039239

IUPAC(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
SMILESCC(=O)OCC1(C)CCC2OC(=O)C34CC(CC(O)C3C23COC(O)C13)C(C)C4=O
InChIInChI=1S/C22H30O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h10,12-16,18,24,26H,4-9H2,1-3H3
InChIKeyZXTRCQHZIKZWRN-UHFFFAOYSA-N
MW422.47 g/mol
LogP0.82
Rot. Bonds2

About (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate

(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate (PubChem CID 163039239) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate.

Molecular Properties

Compound Name(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
PubChem CID163039239
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
SMILESCC(=O)OCC1(C)CCC2OC(=O)C34CC(CC(O)C3C23COC(O)C13)C(C)C4=O
InChIInChI=1S/C22H30O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h10,12-16,18,24,26H,4-9H2,1-3H3
InChIKeyZXTRCQHZIKZWRN-UHFFFAOYSA-N
XLogP0.82
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate?
The IUPAC name of (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate (CID 163039239) is (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate.
What is the SMILES notation for (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate?
The canonical SMILES for (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate is CC(=O)OCC1(C)CCC2OC(=O)C34CC(CC(O)C3C23COC(O)C13)C(C)C4=O.
What is the InChIKey of (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate?
The InChIKey is ZXTRCQHZIKZWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-10-12-6-13(24)15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,8-28-11(2)23)16-18(26)29-9-22(14,15)16/h10,12-16,18,24,26H,4-9H2,1-3H3.
What are the key properties of (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate?
(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate has a molecular weight of 422.47 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate is sourced from PubChem (CID 163039239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).