methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate

C21H32O4 — CID 162885060

IUPACmethyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
SMILESCOC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1
InChIInChI=1S/C21H32O4/c1-15-8-11-17(20(2,3)23)12-10-16(19(22)24-5)7-6-14-21(4)18(25-21)13-9-15/h7-8,11,18,23H,6,9-10,12-14H2,1-5H3/t18-,21-/m0/s1
InChIKeyTWKHWRBBRVHNDN-RXVVDRJESA-N
MW348.48 g/mol
LogP4.24
Rot. Bonds2

About methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate

methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate (PubChem CID 162885060) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
PubChem CID162885060
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
SMILESCOC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1
InChIInChI=1S/C21H32O4/c1-15-8-11-17(20(2,3)23)12-10-16(19(22)24-5)7-6-14-21(4)18(25-21)13-9-15/h7-8,11,18,23H,6,9-10,12-14H2,1-5H3/t18-,21-/m0/s1
InChIKeyTWKHWRBBRVHNDN-RXVVDRJESA-N
XLogP4.24
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The IUPAC name of methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate (CID 162885060) is methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate.
What is the SMILES notation for methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The canonical SMILES for methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate is COC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=CC=C(C(C)(C)O)CC1.
What is the InChIKey of methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
The InChIKey is TWKHWRBBRVHNDN-RXVVDRJESA-N. The full InChI is InChI=1S/C21H32O4/c1-15-8-11-17(20(2,3)23)12-10-16(19(22)24-5)7-6-14-21(4)18(25-21)13-9-15/h7-8,11,18,23H,6,9-10,12-14H2,1-5H3/t18-,21-/m0/s1.
What are the key properties of methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate?
methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate is sourced from PubChem (CID 162885060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).