(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one

C19H24O4 — CID 71467340

IUPAC(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(Cc3ccccc3)C[C@]12O
InChIInChI=1S/C19H24O4/c1-12-14-8-9-15(23-14)17(2)16(20)18(21,11-19(12,17)22)10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18+,19-/m0/s1
InChIKeyLIOIUZLRRCBYOQ-OZSIATMZSA-N
MW316.40 g/mol
LogP1.87
Rot. Bonds2

About (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one

(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one (PubChem CID 71467340) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one
PubChem CID71467340
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(Cc3ccccc3)C[C@]12O
InChIInChI=1S/C19H24O4/c1-12-14-8-9-15(23-14)17(2)16(20)18(21,11-19(12,17)22)10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18+,19-/m0/s1
InChIKeyLIOIUZLRRCBYOQ-OZSIATMZSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one 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

(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one
CID 71467311
ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 10957553
cis-diethyl (3S,4S)-3-hydroxy-3-methyl-4-(1-phenylethenyl)cyclopentane-1,1-dicarboxylate
CID 11142532
ethyl (1R,4R,6R)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
CID 101216932
(1S,2S,4S,6S,7S,8R)-4,6-dihydroxy-2,7-dimethyl-4-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-3-one
CID 102489619
(4aR,5S,6S,7aR)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 139184795
(4aS,5R,6R,7aS)-6-hydroxy-6,7a-dimethyl-5-phenyl-3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 139184796

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The IUPAC name of (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one (CID 71467340) is (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one.
What is the SMILES notation for (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The canonical SMILES for (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one is C[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)C(=O)[C@@](O)(Cc3ccccc3)C[C@]12O.
What is the InChIKey of (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
The InChIKey is LIOIUZLRRCBYOQ-OZSIATMZSA-N. The full InChI is InChI=1S/C19H24O4/c1-12-14-8-9-15(23-14)17(2)16(20)18(21,11-19(12,17)22)10-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3/t12-,14+,15-,17+,18+,19-/m0/s1.
What are the key properties of (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one?
(1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one has a molecular weight of 316.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,7S,8R)-4-benzyl-4,6-dihydroxy-2,7-dimethyl-11-oxatricyclo[6.2.1.02,6]undecan-3-one is sourced from PubChem (CID 71467340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).