[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate

C20H26O8 — CID 56653848

IUPAC[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C[C@H]1C1C2[C@@H]2C[C@H]1[C@@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O8/c1-7(21)25-17-11-5-12(18(17)26-8(2)22)16-14-6-13(15(11)16)19(27-9(3)23)20(14)28-10(4)24/h11-20H,5-6H2,1-4H3/t11-,12+,13+,14-,15?,16?,17-,18+,19+,20-
InChIKeyAENIISDHZJVKHR-QBWSTURGSA-N
MW394.42 g/mol
LogP1.25
Rot. Bonds4

About [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate

[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate (PubChem CID 56653848) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
PubChem CID56653848
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C[C@H]1C1C2[C@@H]2C[C@H]1[C@@H](OC(C)=O)[C@H]2OC(C)=O
InChIInChI=1S/C20H26O8/c1-7(21)25-17-11-5-12(18(17)26-8(2)22)16-14-6-13(15(11)16)19(27-9(3)23)20(14)28-10(4)24/h11-20H,5-6H2,1-4H3/t11-,12+,13+,14-,15?,16?,17-,18+,19+,20-
InChIKeyAENIISDHZJVKHR-QBWSTURGSA-N
XLogP1.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-acetyloxy-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl) acetate
CID 139797062
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl) acetate
CID 14344395
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2R,3S,5S,6R,7S,8S)-3,5,6-triacetyloxy-7,8-dichloro-2-bicyclo[2.2.2]octanyl] acetate
CID 91526415
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,3S,4R,6R,7R,8S,10R,11R)-6-acetyloxy-9-oxatetracyclo[5.3.1.04,11.08,10]undecan-3-yl] acetate
CID 10491968
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate?
The IUPAC name of [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate (CID 56653848) is [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate.
What is the SMILES notation for [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate?
The canonical SMILES for [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2C[C@H]1C1C2[C@@H]2C[C@H]1[C@@H](OC(C)=O)[C@H]2OC(C)=O.
What is the InChIKey of [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate?
The InChIKey is AENIISDHZJVKHR-QBWSTURGSA-N. The full InChI is InChI=1S/C20H26O8/c1-7(21)25-17-11-5-12(18(17)26-8(2)22)16-14-6-13(15(11)16)19(27-9(3)23)20(14)28-10(4)24/h11-20H,5-6H2,1-4H3/t11-,12+,13+,14-,15?,16?,17-,18+,19+,20-.
What are the key properties of [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate?
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate has a molecular weight of 394.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate is sourced from PubChem (CID 56653848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).