[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C32H48O4 — CID 162932878

IUPAC[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CC5C=C(C)C(=O)O5)CCC2(C)C4CCC3C1(C)C
InChIInChI=1S/C32H48O4/c1-19(16-22-17-20(2)27(34)36-22)23-10-12-30(7)25-9-8-24-28(4,5)26(35-21(3)33)11-13-31(24)18-32(25,31)15-14-29(23,30)6/h17,19,22-26H,8-16,18H2,1-7H3
InChIKeyIZRXVIAJRGQOGL-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.26
Rot. Bonds4

About [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162932878) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID162932878
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CC5C=C(C)C(=O)O5)CCC2(C)C4CCC3C1(C)C
InChIInChI=1S/C32H48O4/c1-19(16-22-17-20(2)27(34)36-22)23-10-12-30(7)25-9-8-24-28(4,5)26(35-21(3)33)11-13-31(24)18-32(25,31)15-14-29(23,30)6/h17,19,22-26H,8-16,18H2,1-7H3
InChIKeyIZRXVIAJRGQOGL-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate with MolForge

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Related Compounds

[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14807607
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798
(4R)-4-[(3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223482
(4R)-4-[(1S,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 59223563
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(4R)-4-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentanoic acid
CID 25126356
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[15-(5-ethyl-6-methylhept-6-en-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14312800
[(1S,3R,8R,12S,15R)-7,7,12,16-tetramethyl-15-[(2R)-6,6,6-trifluoro-5-oxohexan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 71056812
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(1S)-1-[(2R,4S)-4-acetyloxy-5,5-dimethyloxolan-2-yl]ethyl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 10650169

Frequently Asked Questions

What is the IUPAC name of [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162932878) is [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CC5C=C(C)C(=O)O5)CCC2(C)C4CCC3C1(C)C.
What is the InChIKey of [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is IZRXVIAJRGQOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-19(16-22-17-20(2)27(34)36-22)23-10-12-30(7)25-9-8-24-28(4,5)26(35-21(3)33)11-13-31(24)18-32(25,31)15-14-29(23,30)6/h17,19,22-26H,8-16,18H2,1-7H3.
What are the key properties of [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 496.73 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7,12,16-tetramethyl-15-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162932878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).