[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate

C30H48O8 — CID 139053699

IUPAC[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
SMILESCC(=O)O[C@@]12CCCC[C@@H]1[C@@]1(O)[C@@H]2CCCC[C@@H]1O.CC(=O)O[C@]12CCCC[C@H]1[C@@]1(O)[C@H](O)CCCC[C@@H]21
InChIInChI=1S/2C15H24O4/c2*1-10(16)19-14-9-5-4-7-12(14)15(18)11(14)6-2-3-8-13(15)17/h2*11-13,17-18H,2-9H2,1H3/t2*11-,12+,13+,14-,15+/m10/s1
InChIKeyWSHXJDQGEVRGCN-RNFYZYSMSA-N
MW536.71 g/mol
LogP3.55
Rot. Bonds2

About [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate

[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate (PubChem CID 139053699) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
PubChem CID139053699
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
SMILESCC(=O)O[C@@]12CCCC[C@@H]1[C@@]1(O)[C@@H]2CCCC[C@@H]1O.CC(=O)O[C@]12CCCC[C@H]1[C@@]1(O)[C@H](O)CCCC[C@@H]21
InChIInChI=1S/2C15H24O4/c2*1-10(16)19-14-9-5-4-7-12(14)15(18)11(14)6-2-3-8-13(15)17/h2*11-13,17-18H,2-9H2,1H3/t2*11-,12+,13+,14-,15+/m10/s1
InChIKeyWSHXJDQGEVRGCN-RNFYZYSMSA-N
XLogP3.55
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate with MolForge

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Related Compounds

[(1S,2R,7S,8R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate
CID 177404230
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(3aR,4aR,8aR,8bS)-4a-hydroxy-4-oxo-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]inden-8b-yl] acetate
CID 10083563
1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130
(1-tert-butylcyclopentyl) acetate
CID 58430277
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-hydroxycyclooctyl) acetate
CID 91039609
1-[(1S,2S)-2-hydroxy-1-methylcyclohexyl]ethanone
CID 42646159
7-oxabicyclo[4.1.0]heptan-1-yl acetate
CID 539060
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
(1-cyclobutylcyclopentyl) acetate
CID 177097462
(1-cyclohexylcyclopropyl) acetate
CID 91131251

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate?
The IUPAC name of [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate (CID 139053699) is [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate.
What is the SMILES notation for [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate?
The canonical SMILES for [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate is CC(=O)O[C@@]12CCCC[C@@H]1[C@@]1(O)[C@@H]2CCCC[C@@H]1O.CC(=O)O[C@]12CCCC[C@H]1[C@@]1(O)[C@H](O)CCCC[C@@H]21.
What is the InChIKey of [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate?
The InChIKey is WSHXJDQGEVRGCN-RNFYZYSMSA-N. The full InChI is InChI=1S/2C15H24O4/c2*1-10(16)19-14-9-5-4-7-12(14)15(18)11(14)6-2-3-8-13(15)17/h2*11-13,17-18H,2-9H2,1H3/t2*11-,12+,13+,14-,15+/m10/s1.
What are the key properties of [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate?
[(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate has a molecular weight of 536.71 g/mol, XLogP of 3.55, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7S,8R,9R)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate;[(1S,2S,7R,8S,9S)-8,9-dihydroxy-2-tricyclo[6.5.0.02,7]tridecanyl] acetate is sourced from PubChem (CID 139053699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).