(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one

C25H32O6 — CID 134945806

IUPAC(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
SMILESC=C[C@]1(COCc2ccccc2)C2=CC[C@@H](C)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O
InChIInChI=1S/C25H32O6/c1-5-24(15-29-14-18-9-7-6-8-10-18)19-12-11-17(2)25(19)13-20(23(24,3)27)31-22(26)21(25)30-16-28-4/h5-10,12,17,20-21,27H,1,11,13-16H2,2-4H3/t17-,20-,21+,23+,24+,25?/m1/s1
InChIKeyWCHCHIBQPKGEKS-MMYJWLGPSA-N
MW428.53 g/mol
LogP3.40
Rot. Bonds8

About (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one

(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one (PubChem CID 134945806) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one.

Molecular Properties

Compound Name(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
PubChem CID134945806
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
SMILESC=C[C@]1(COCc2ccccc2)C2=CC[C@@H](C)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O
InChIInChI=1S/C25H32O6/c1-5-24(15-29-14-18-9-7-6-8-10-18)19-12-11-17(2)25(19)13-20(23(24,3)27)31-22(26)21(25)30-16-28-4/h5-10,12,17,20-21,27H,1,11,13-16H2,2-4H3/t17-,20-,21+,23+,24+,25?/m1/s1
InChIKeyWCHCHIBQPKGEKS-MMYJWLGPSA-N
XLogP3.40
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 172801831
(1S,2R,4R,5R,6S,7R,8R,11R)-4,5,7-trihydroxy-11-(methoxymethoxy)-2,7-dimethylspiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-2',10-dione
CID 57342062
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
methyl (2S)-2-[(1R,2S,4S,6S,7S,11R,12R)-11-(methoxymethoxy)-7-(methoxymethyl)-2,6-dimethyl-8-oxo-3,9,13-trioxatetracyclo[8.2.1.02,4.06,12]tridecan-1-yl]-2-phenylmethoxyacetate
CID 177385761
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
5-(methoxymethyl)-2,2-dimethyl-3a-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 170168221
(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 24807845

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The IUPAC name of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one (CID 134945806) is (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one.
What is the SMILES notation for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The canonical SMILES for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one is C=C[C@]1(COCc2ccccc2)C2=CC[C@@H](C)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O.
What is the InChIKey of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The InChIKey is WCHCHIBQPKGEKS-MMYJWLGPSA-N. The full InChI is InChI=1S/C25H32O6/c1-5-24(15-29-14-18-9-7-6-8-10-18)19-12-11-17(2)25(19)13-20(23(24,3)27)31-22(26)21(25)30-16-28-4/h5-10,12,17,20-21,27H,1,11,13-16H2,2-4H3/t17-,20-,21+,23+,24+,25?/m1/s1.
What are the key properties of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one has a molecular weight of 428.53 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-11-(methoxymethoxy)-2,7-dimethyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one is sourced from PubChem (CID 134945806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).