[(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

C22H32O6 — CID 129290014

IUPAC[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1C[C@@H]2O
InChIInChI=1S/C22H32O6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4/h13-16,18,24,26H,6-10H2,1-5H3/t13?,14?,15?,16-,18+,21-,22+/m0/s1
InChIKeyOMLZEJLSZLPLPX-YXPBPRBASA-N
MW392.49 g/mol
LogP2.16
Rot. Bonds1

About [(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

[(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 (PubChem CID 129290014) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129290014
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1C[C@@H]2O
InChIInChI=1S/C22H32O6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4/h13-16,18,24,26H,6-10H2,1-5H3/t13?,14?,15?,16-,18+,21-,22+/m0/s1
InChIKeyOMLZEJLSZLPLPX-YXPBPRBASA-N
XLogP2.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
[(10S)-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;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
CID 142144765
[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
CID 167092396
(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 167107145
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
(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
CID 163385130
CID 163385130
[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 126635897
acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
CID 145054732
1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 91448500
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,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C[C@]3(O)CCC(C)=C1C3(C)C)C1COC1C[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is OMLZEJLSZLPLPX-YXPBPRBASA-N. The full InChI is InChI=1S/C22H32O6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4/h13-16,18,24,26H,6-10H2,1-5H3/t13?,14?,15?,16-,18+,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.49 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129290014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).