(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol

C21H28O5 — CID 11417090

IUPAC(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol
SMILESCC1(C)CC[C@H]2O[C@@](C)(COCc3ccccc3)[C@H](O)[C@@]3(O)OCC1=C23
InChIInChI=1S/C21H28O5/c1-19(2)10-9-16-17-15(19)12-25-21(17,23)18(22)20(3,26-16)13-24-11-14-7-5-4-6-8-14/h4-8,16,18,22-23H,9-13H2,1-3H3/t16-,18+,20+,21+/m1/s1
InChIKeyOFPVJSSQCGGSCQ-LGYWMIHWSA-N
MW360.45 g/mol
LogP2.56
Rot. Bonds4

About (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol

(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol (PubChem CID 11417090) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol.

Molecular Properties

Compound Name(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol
PubChem CID11417090
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol
SMILESCC1(C)CC[C@H]2O[C@@](C)(COCc3ccccc3)[C@H](O)[C@@]3(O)OCC1=C23
InChIInChI=1S/C21H28O5/c1-19(2)10-9-16-17-15(19)12-25-21(17,23)18(22)20(3,26-16)13-24-11-14-7-5-4-6-8-14/h4-8,16,18,22-23H,9-13H2,1-3H3/t16-,18+,20+,21+/m1/s1
InChIKeyOFPVJSSQCGGSCQ-LGYWMIHWSA-N
XLogP2.56
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol with MolForge

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Related Compounds

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CID 121000774
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CID 7832534
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
dimethyl-[[(2S,5S)-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]methyl]-phenylsilane
CID 100983505
cis-(2S,3S)-3-hydroxy-2-methyl-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 11230049
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(3aS,4S,6aS)-2,2-dimethyl-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-amine
CID 57053674
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 11970175
(1R,4aR,8R,8aR)-4a,8-dimethyl-8-(phenylmethoxymethyl)-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 11162460
CID 123841413
CID 123841413
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604

Frequently Asked Questions

What is the IUPAC name of (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol?
The IUPAC name of (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol (CID 11417090) is (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol.
What is the SMILES notation for (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol?
The canonical SMILES for (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol is CC1(C)CC[C@H]2O[C@@](C)(COCc3ccccc3)[C@H](O)[C@@]3(O)OCC1=C23.
What is the InChIKey of (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol?
The InChIKey is OFPVJSSQCGGSCQ-LGYWMIHWSA-N. The full InChI is InChI=1S/C21H28O5/c1-19(2)10-9-16-17-15(19)12-25-21(17,23)18(22)20(3,26-16)13-24-11-14-7-5-4-6-8-14/h4-8,16,18,22-23H,9-13H2,1-3H3/t16-,18+,20+,21+/m1/s1.
What are the key properties of (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol?
(1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol has a molecular weight of 360.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10S,11S)-5,5,10-trimethyl-10-(phenylmethoxymethyl)-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-ene-1,11-diol is sourced from PubChem (CID 11417090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).