1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione

C20H30O5 — CID 91448500

IUPAC1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
SMILESCC1CCC2(O)CC3C4COC4CC(O)C3(C)C(=O)C(=O)C1C2(C)C
InChIInChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h10-15,21,24H,5-9H2,1-4H3
InChIKeyXVTGOBDEKCXLOY-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.73
Rot. Bonds

About 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione

1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione (PubChem CID 91448500) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione.

Molecular Properties

Compound Name1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
PubChem CID91448500
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
SMILESCC1CCC2(O)CC3C4COC4CC(O)C3(C)C(=O)C(=O)C1C2(C)C
InChIInChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h10-15,21,24H,5-9H2,1-4H3
InChIKeyXVTGOBDEKCXLOY-UHFFFAOYSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 123780183
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
CID 123437025
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 146420222
[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione
CID 123381688
7-hydroxy-8,12,17-trimethyl-15-(3-oxobutan-2-yl)-4-oxapentacyclo[9.5.1.01,8.02,5.015,17]heptadecane-9,10-dione
CID 91464897
(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 144745728
10,14,17,17-tetramethyl-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-9-ol
CID 142041470
(1S)-5-methyl-2-oxabicyclo[2.2.0]hexane
CID 177218035
4-(2-hydroxy-2-methylcyclopentyl)-2,2-dimethyloxolan-3-one
CID 130673696
(5R,8R)-5,8-dimethyl-2-oxabicyclo[3.3.1]nonan-4-one
CID 162503885
(1R,3S,6S,7S,8R)-2,2,6-trimethyltricyclo[5.3.1.03,8]undecan-3-ol
CID 98047174

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The IUPAC name of 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione (CID 91448500) is 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione.
What is the SMILES notation for 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The canonical SMILES for 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione is CC1CCC2(O)CC3C4COC4CC(O)C3(C)C(=O)C(=O)C1C2(C)C.
What is the InChIKey of 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
The InChIKey is XVTGOBDEKCXLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h10-15,21,24H,5-9H2,1-4H3.
What are the key properties of 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione?
1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione has a molecular weight of 350.46 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione is sourced from PubChem (CID 91448500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).