[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate

C26H38O8 — CID 101138866

IUPAC[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate
SMILESCCCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C/C(C)=C/CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-7-9-20(28)32-22-21-17(4)24(29)34-26(21,30)14-15(2)10-8-11-16(3)19-12-13-25(6,33-19)23(22)31-18(5)27/h10,16,19,22-23,30H,7-9,11-14H2,1-6H3/b15-10+/t16-,19+,22-,23+,25-,26+/m1/s1
InChIKeyVJBRDORLUIZCKL-PGUAHIDPSA-N
MW478.58 g/mol
LogP3.90
Rot. Bonds4

About [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate

[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate (PubChem CID 101138866) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate.

Molecular Properties

Compound Name[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate
PubChem CID101138866
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate
SMILESCCCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C/C(C)=C/CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-7-9-20(28)32-22-21-17(4)24(29)34-26(21,30)14-15(2)10-8-11-16(3)19-12-13-25(6,33-19)23(22)31-18(5)27/h10,16,19,22-23,30H,7-9,11-14H2,1-6H3/b15-10+/t16-,19+,22-,23+,25-,26+/m1/s1
InChIKeyVJBRDORLUIZCKL-PGUAHIDPSA-N
XLogP3.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.90
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 [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate 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
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20-Methoxy-Fijianolide A
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Rotundin
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[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-2-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate
CID 10258740
[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,6-diacetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] hexanoate
CID 10439417
Fiijianolide D
CID 16756958
(2E,4S,5S,6E,8E)-10-[(2R,5S,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 10865248
Diversifolin
CID 6440470
[(3R,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate
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CID 5281488

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate?
The IUPAC name of [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate (CID 101138866) is [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate.
What is the SMILES notation for [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate?
The canonical SMILES for [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate is CCCC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C/C(C)=C/CC[C@@H](C)[C@@H]2CC[C@@](C)(O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate?
The InChIKey is VJBRDORLUIZCKL-PGUAHIDPSA-N. The full InChI is InChI=1S/C26H38O8/c1-7-9-20(28)32-22-21-17(4)24(29)34-26(21,30)14-15(2)10-8-11-16(3)19-12-13-25(6,33-19)23(22)31-18(5)27/h10,16,19,22-23,30H,7-9,11-14H2,1-6H3/b15-10+/t16-,19+,22-,23+,25-,26+/m1/s1.
What are the key properties of [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate?
[(1R,2S,3R,8S,10E,14R,15S)-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] butanoate has a molecular weight of 478.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,8S,10E,14R,15S)-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] butanoate is sourced from PubChem (CID 101138866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).