[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate

C25H32O7 — CID 162847738

IUPAC[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
SMILESCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC(=O)[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C25H32O7/c1-7-22(28)32-21-9-8-13(2)10-20-17(15(4)24(29)31-20)12-18-14(3)11-19(27)23(25(18,21)6)30-16(5)26/h10-11,18,20-21,23H,7-9,12H2,1-6H3/b13-10-/t18-,20-,21+,23-,25-/m1/s1
InChIKeySOZYLLOAOCBQFQ-YJMFWCGISA-N
MW444.52 g/mol
LogP3.76
Rot. Bonds3

About [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate

[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate (PubChem CID 162847738) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate.

Molecular Properties

Compound Name[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
PubChem CID162847738
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
SMILESCCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC(=O)[C@@H](OC(C)=O)[C@@]12C
InChIInChI=1S/C25H32O7/c1-7-22(28)32-21-9-8-13(2)10-20-17(15(4)24(29)31-20)12-18-14(3)11-19(27)23(25(18,21)6)30-16(5)26/h10-11,18,20-21,23H,7-9,12H2,1-6H3/b13-10-/t18-,20-,21+,23-,25-/m1/s1
InChIKeySOZYLLOAOCBQFQ-YJMFWCGISA-N
XLogP3.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate with MolForge

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Related Compounds

[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(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
[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
CID 162817607
[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 6442973
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
CID 73293938

Frequently Asked Questions

What is the IUPAC name of [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate?
The IUPAC name of [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate (CID 162847738) is [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate.
What is the SMILES notation for [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate?
The canonical SMILES for [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate is CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2C[C@@H]2C(C)=CC(=O)[C@@H](OC(C)=O)[C@@]12C.
What is the InChIKey of [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate?
The InChIKey is SOZYLLOAOCBQFQ-YJMFWCGISA-N. The full InChI is InChI=1S/C25H32O7/c1-7-22(28)32-21-9-8-13(2)10-20-17(15(4)24(29)31-20)12-18-14(3)11-19(27)23(25(18,21)6)30-16(5)26/h10-11,18,20-21,23H,7-9,12H2,1-6H3/b13-10-/t18-,20-,21+,23-,25-/m1/s1.
What are the key properties of [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate?
[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate has a molecular weight of 444.52 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate is sourced from PubChem (CID 162847738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).