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

C19H24O4 — CID 71467311

IUPAC(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)[C@@H](OCc3ccccc3)C(=O)C[C@]12O
InChIInChI=1S/C19H24O4/c1-12-15-8-9-16(23-15)18(2)17(14(20)10-19(12,18)21)22-11-13-6-4-3-5-7-13/h3-7,12,15-17,21H,8-11H2,1-2H3/t12-,15+,16-,17-,18+,19-/m0/s1
InChIKeyUPTIMHJXUBEYEH-PMBYUEKTSA-N
MW316.40 g/mol
LogP2.48
Rot. Bonds3

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

(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one (PubChem CID 71467311) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one
PubChem CID71467311
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one
SMILESC[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)[C@@H](OCc3ccccc3)C(=O)C[C@]12O
InChIInChI=1S/C19H24O4/c1-12-15-8-9-16(23-15)18(2)17(14(20)10-19(12,18)21)22-11-13-6-4-3-5-7-13/h3-7,12,15-17,21H,8-11H2,1-2H3/t12-,15+,16-,17-,18+,19-/m0/s1
InChIKeyUPTIMHJXUBEYEH-PMBYUEKTSA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 101362915
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
CID 118068857
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
(1R,4R,5R,7R,8R)-4-hydroxy-1,5,7-trimethyl-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-3-one
CID 44519708
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(3aR,6R,6aR)-1,5,5-trimethyl-6-phenylmethoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 10730911
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one?
The IUPAC name of (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) is (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one.
What is the SMILES notation for (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one?
The canonical SMILES for (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one is C[C@H]1[C@H]2CC[C@H](O2)[C@]2(C)[C@@H](OCc3ccccc3)C(=O)C[C@]12O.
What is the InChIKey of (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one?
The InChIKey is UPTIMHJXUBEYEH-PMBYUEKTSA-N. The full InChI is InChI=1S/C19H24O4/c1-12-15-8-9-16(23-15)18(2)17(14(20)10-19(12,18)21)22-11-13-6-4-3-5-7-13/h3-7,12,15-17,21H,8-11H2,1-2H3/t12-,15+,16-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one?
(1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one has a molecular weight of 316.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7S,8R)-6-hydroxy-2,7-dimethyl-3-phenylmethoxy-11-oxatricyclo[6.2.1.02,6]undecan-4-one is sourced from PubChem (CID 71467311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).