[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol

C20H28O5 — CID 10569746

IUPAC[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol
SMILESCO[C@H]1O[C@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1
InChIInChI=1S/C20H28O5/c1-19-17(11-14-6-8-15(13-21)9-7-14)12-16-5-3-4-10-20(16,25-24-19)18(22-2)23-19/h6-9,16-18,21H,3-5,10-13H2,1-2H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyBTZOVXWKSBJWMK-CXQPBAHBSA-N
MW348.44 g/mol
LogP3.34
Rot. Bonds4

About [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol

[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol (PubChem CID 10569746) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol
PubChem CID10569746
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol
SMILESCO[C@H]1O[C@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1
InChIInChI=1S/C20H28O5/c1-19-17(11-14-6-8-15(13-21)9-7-14)12-16-5-3-4-10-20(16,25-24-19)18(22-2)23-19/h6-9,16-18,21H,3-5,10-13H2,1-2H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyBTZOVXWKSBJWMK-CXQPBAHBSA-N
XLogP3.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol (CID 10569746) is [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol is CO[C@H]1O[C@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2Cc1ccc(CO)cc1.
What is the InChIKey of [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol?
The InChIKey is BTZOVXWKSBJWMK-CXQPBAHBSA-N. The full InChI is InChI=1S/C20H28O5/c1-19-17(11-14-6-8-15(13-21)9-7-14)12-16-5-3-4-10-20(16,25-24-19)18(22-2)23-19/h6-9,16-18,21H,3-5,10-13H2,1-2H3/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol?
[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol has a molecular weight of 348.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol is sourced from PubChem (CID 10569746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).