[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate

C24H32O7 — CID 162837242

IUPAC[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)C[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]24)C1(C)C
InChIInChI=1S/C24H32O7/c1-11-18-14(30-21(11)27)9-16-23(6)8-7-17(29-13(3)26)22(4,5)19(23)15(28-12(2)25)10-24(16)20(18)31-24/h14-17,19-20H,7-10H2,1-6H3/t14-,15-,16+,17+,19-,20-,23+,24+/m1/s1
InChIKeyKTOGURYEQRFUME-TYGCTQQCSA-N
MW432.51 g/mol
LogP3.10
Rot. Bonds2

About [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate

[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate (PubChem CID 162837242) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
PubChem CID162837242
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)C[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]24)C1(C)C
InChIInChI=1S/C24H32O7/c1-11-18-14(30-21(11)27)9-16-23(6)8-7-17(29-13(3)26)22(4,5)19(23)15(28-12(2)25)10-24(16)20(18)31-24/h14-17,19-20H,7-10H2,1-6H3/t14-,15-,16+,17+,19-,20-,23+,24+/m1/s1
InChIKeyKTOGURYEQRFUME-TYGCTQQCSA-N
XLogP3.10
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate with MolForge

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Related Compounds

(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl) acetate
CID 14286063
(5-acetyloxy-6a,7-dihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,7,10a,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
CID 162926440
(5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-12-yl) acetate
CID 162822194
(1R,4R,5S,7R,10R,11S,13R,18S)-5,10,16-trimethyl-14,19-dioxahexacyclo[9.8.0.01,18.04,10.05,7.013,17]nonadec-16-en-15-one
CID 10903129
[(1R,3S,4R,5R,6R,10R,12R,13S,14S)-3,12-diacetyloxy-5,9,9,16,16-pentamethyl-18-methylidene-19-oxo-15,17-dioxapentacyclo[11.4.2.01,14.04,13.05,10]nonadecan-6-yl] acetate
CID 124767680
(1,6a,7-trihydroxy-4,4,8,11b-tetramethyl-9-oxo-1,4a,5,6,7,10a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918047
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,13,16-tetraacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242394
[(1R,2R,4R,8R,9R,10R,11S,13R,16S)-2,11,16-triacetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 95242399
[(1S,3R,6R,8S,9S,11S,12S,14R,15S,16R)-9,14-diacetyloxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 124900637
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214
[(2S,4aR,4bS,6aS,8S,10aR,10bS,11S,12aS)-11-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate
CID 139591713
[(4aS,8S,8aR,9aS)-3,5,8a-trimethyl-2-oxo-4,4a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 122367736

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate?
The IUPAC name of [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate (CID 162837242) is [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate.
What is the SMILES notation for [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate?
The canonical SMILES for [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](OC(C)=O)C[C@@]34O[C@@H]3C3=C(C)C(=O)O[C@@H]3C[C@@H]24)C1(C)C.
What is the InChIKey of [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate?
The InChIKey is KTOGURYEQRFUME-TYGCTQQCSA-N. The full InChI is InChI=1S/C24H32O7/c1-11-18-14(30-21(11)27)9-16-23(6)8-7-17(29-13(3)26)22(4,5)19(23)15(28-12(2)25)10-24(16)20(18)31-24/h14-17,19-20H,7-10H2,1-6H3/t14-,15-,16+,17+,19-,20-,23+,24+/m1/s1.
What are the key properties of [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate?
[(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate has a molecular weight of 432.51 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8R,10S,11R,14S,16S,17R)-17-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl] acetate is sourced from PubChem (CID 162837242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).