[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate

C27H42O5 — CID 123255969

IUPAC[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC(C)C4CC43CCC21C)C(C)(C)O
InChIInChI=1S/C27H42O5/c1-14-8-9-19-26(7)22(29)21-20(25(26,6)10-11-27(19)13-17(14)27)15(2)12-18(32-21)23(24(4,5)30)31-16(3)28/h14-15,17-21,23,30H,8-13H2,1-7H3
InChIKeyORPSGHDRXHGELV-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.54
Rot. Bonds3

About [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate

[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate (PubChem CID 123255969) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
PubChem CID123255969
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
SMILESCC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC(C)C4CC43CCC21C)C(C)(C)O
InChIInChI=1S/C27H42O5/c1-14-8-9-19-26(7)22(29)21-20(25(26,6)10-11-27(19)13-17(14)27)15(2)12-18(32-21)23(24(4,5)30)31-16(3)28/h14-15,17-21,23,30H,8-13H2,1-7H3
InChIKeyORPSGHDRXHGELV-UHFFFAOYSA-N
XLogP4.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate with MolForge

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Related Compounds

[(1S)-2-hydroxy-2-methyl-1-[(4R,5R,6R,16R,18S,21R)-4,6,12,17,17-pentamethyl-11-oxo-18-[(1S)-2-oxo-1-(2-oxoethoxy)ethoxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 89426318
[(1S)-2-hydroxy-2-methyl-1-[(1S,4R,5R,6R,8R,10S,12S,13R,16R,18S)-4,6,12,17,17-pentamethyl-11-oxo-18-[(2S)-4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] acetate
CID 71288750
[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123825468
[1-[(5R,6R,12R,16R)-12-amino-18-[(2S)-4-iodomorpholin-2-yl]oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144550555
[1-[12-amino-18-(4-benzylmorpholin-2-yl)oxy-4,6,17,17-tetramethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 123432954
[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
CID 144551041
9-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-5,11,13,21,21-pentamethyl-20-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-8-oxahexacyclo[14.5.1.01,17.04,16.05,13.07,12]docosan-6-one
CID 123922818
[1-(2-amino-3,17-dihydroxy-8,10,14,18,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-12-en-6-yl)-2-hydroxy-2-methylpropyl] acetate
CID 123958911
[(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] azetidine-3-carboxylate
CID 123694765
CID 158544785
CID 158544785
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] benzoate
CID 58468846
4-[[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-4-oxobutanoic acid
CID 58469783

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate?
The IUPAC name of [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate (CID 123255969) is [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate.
What is the SMILES notation for [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate?
The canonical SMILES for [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate is CC(=O)OC(C1CC(C)C2C(O1)C(=O)C1(C)C3CCC(C)C4CC43CCC21C)C(C)(C)O.
What is the InChIKey of [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate?
The InChIKey is ORPSGHDRXHGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-14-8-9-19-26(7)22(29)21-20(25(26,6)10-11-27(19)13-17(14)27)15(2)12-18(32-21)23(24(4,5)30)31-16(3)28/h14-15,17-21,23,30H,8-13H2,1-7H3.
What are the key properties of [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate?
[2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate has a molecular weight of 446.63 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate is sourced from PubChem (CID 123255969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).