(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate

C26H36O8 — CID 541019

IUPAC(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate
SMILESCC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C2(O)C2C=C(C)C(O)C2C1
InChIInChI=1S/C26H36O8/c1-12-8-19-18(21(12)30)9-17(11-32-14(3)27)10-20-22-24(6,7)26(22,34-16(5)29)23(33-15(4)28)13(2)25(19,20)31/h8,10,13,18-23,30-31H,9,11H2,1-7H3
InChIKeyCHUFDDPQTDAMSY-UHFFFAOYSA-N
MW476.57 g/mol
LogP2.32
Rot. Bonds4

About (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate

(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate (PubChem CID 541019) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate.

Molecular Properties

Compound Name(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate
PubChem CID541019
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate
SMILESCC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C2(O)C2C=C(C)C(O)C2C1
InChIInChI=1S/C26H36O8/c1-12-8-19-18(21(12)30)9-17(11-32-14(3)27)10-20-22-24(6,7)26(22,34-16(5)29)23(33-15(4)28)13(2)25(19,20)31/h8,10,13,18-23,30-31H,9,11H2,1-7H3
InChIKeyCHUFDDPQTDAMSY-UHFFFAOYSA-N
XLogP2.32
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 3748772
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,5,6,14-tetrahydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 148971598
(5,6,13,14-tetraacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl 2-phenylacetate
CID 162817251
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 98943036
[(1S,2S,6R,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 6612758
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 133126529
[(1R,2R,6S,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 101104298
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 91432566
[(1S,2S,6R,10S,11S,14R,15R)-13-acetyloxy-1,6-dihydroxy-14-methoxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2,2-dimethylpropanoate
CID 173475951
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155520110
[(1R,2S,6R,10S,13S,14R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12-trimethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 154967539
[(1R,2R,6S,10S,11R,13R,14S,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-methylbutanoate
CID 98051777

Frequently Asked Questions

What is the IUPAC name of (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate?
The IUPAC name of (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate (CID 541019) is (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate.
What is the SMILES notation for (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate?
The canonical SMILES for (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate is CC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(OC(C)=O)C(C)C2(O)C2C=C(C)C(O)C2C1.
What is the InChIKey of (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate?
The InChIKey is CHUFDDPQTDAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O8/c1-12-8-19-18(21(12)30)9-17(11-32-14(3)27)10-20-22-24(6,7)26(22,34-16(5)29)23(33-15(4)28)13(2)25(19,20)31/h8,10,13,18-23,30-31H,9,11H2,1-7H3.
What are the key properties of (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate?
(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate has a molecular weight of 476.57 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate is sourced from PubChem (CID 541019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).