[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate

C24H34O8 — CID 171120915

IUPAC[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C)C(=O)O[C@]2(O)C/C(C)=C/CC[C@H](C)[C@H]2CCC1(C)O2
InChIInChI=1S/C24H34O8/c1-13-8-7-9-14(2)18-10-11-23(6,31-18)21(30-17(5)26)20(29-16(4)25)19-15(3)22(27)32-24(19,28)12-13/h8,14,18,20-21,28H,7,9-12H2,1-6H3/b13-8+/t14-,18+,20-,21+,23?,24+/m0/s1
InChIKeyMYOSOCZXLZVXDH-RUXZQSGZSA-N
MW450.53 g/mol
LogP3.12
Rot. Bonds2

About [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate

[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate (PubChem CID 171120915) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
PubChem CID171120915
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C)C(=O)O[C@]2(O)C/C(C)=C/CC[C@H](C)[C@H]2CCC1(C)O2
InChIInChI=1S/C24H34O8/c1-13-8-7-9-14(2)18-10-11-23(6,31-18)21(30-17(5)26)20(29-16(4)25)19-15(3)22(27)32-24(19,28)12-13/h8,14,18,20-21,28H,7,9-12H2,1-6H3/b13-8+/t14-,18+,20-,21+,23?,24+/m0/s1
InChIKeyMYOSOCZXLZVXDH-RUXZQSGZSA-N
XLogP3.12
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate with MolForge

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Related Compounds

[(1S,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099939
NCGC00380561-01_C20H26O8_2-Propenoic acid, 2-methyl-, (4S,6R,11E)-2,4,5,6,7,8,9,10-octahydro-6,7-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-7,10-epoxycyclodeca[b]furan-4-yl ester
CID 45782921
20-Methoxy-Fijianolide A
CID 56649407
Fijianolide A
CID 25112296
Fiijianolide D
CID 16756958
(1S,2R,3E,6S,7R,10Z,12R,13S,14E,17S)-1,2,13-trihydroxy-7-(4-hydroxy-3-methylpentyl)-2,6,11,12-tetramethyl-19-methylidene-8,21-dioxabicyclo[15.3.1]henicosa-3,10,14-trien-9-one
CID 23656636
Spicatolide E
CID 44445360
[(1S,2Z,8S,10R,11R)-8,10,11-trihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-6-yl]methyl acetate
CID 145977094
Piptocarphin F
CID 121225703
3-O-Methylniveusin A
CID 131752540
Niveusin C
CID 5281488
(E)-4-[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14E)-10-hydroxy-3-methoxy-7,9,11,13,15-pentamethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
CID 49817546

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The IUPAC name of [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate (CID 171120915) is [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate.
What is the SMILES notation for [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The canonical SMILES for [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C)C(=O)O[C@]2(O)C/C(C)=C/CC[C@H](C)[C@H]2CCC1(C)O2.
What is the InChIKey of [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
The InChIKey is MYOSOCZXLZVXDH-RUXZQSGZSA-N. The full InChI is InChI=1S/C24H34O8/c1-13-8-7-9-14(2)18-10-11-23(6,31-18)21(30-17(5)26)20(29-16(4)25)19-15(3)22(27)32-24(19,28)12-13/h8,14,18,20-21,28H,7,9-12H2,1-6H3/b13-8+/t14-,18+,20-,21+,23?,24+/m0/s1.
What are the key properties of [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate?
[(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,8R,10E,14S,15R)-2-acetyloxy-8-hydroxy-1,5,10,14-tetramethyl-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-3-yl] acetate is sourced from PubChem (CID 171120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).