methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate

C28H32O3 — CID 125036286

IUPACmethyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate
SMILESCOC(=O)C1(COc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]2[C@H]2[C@H]6[C@@H]6[C@@H](CC[C@H]56)[C@H]21)[C@@H]34
InChIInChI=1S/C28H32O3/c1-30-27(29)28(11-31-12-5-3-2-4-6-12)25-15-9-7-13-17-14-8-10-16-19(14)22-20(17)21(18(13)15)23(25)24(22)26(16)28/h2-6,13-26H,7-11H2,1H3/t13-,14+,15-,16-,17?,18+,19-,20?,21+,22-,23-,24-,25-,26-,28?/m1/s1
InChIKeyVJYWVOALKMJEJP-QXRMMUDYSA-N
MW416.56 g/mol
LogP4.52
Rot. Bonds4

About methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate

methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate (PubChem CID 125036286) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate
PubChem CID125036286
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Namemethyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate
SMILESCOC(=O)C1(COc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]2[C@H]2[C@H]6[C@@H]6[C@@H](CC[C@H]56)[C@H]21)[C@@H]34
InChIInChI=1S/C28H32O3/c1-30-27(29)28(11-31-12-5-3-2-4-6-12)25-15-9-7-13-17-14-8-10-16-19(14)22-20(17)21(18(13)15)23(25)24(22)26(16)28/h2-6,13-26H,7-11H2,1H3/t13-,14+,15-,16-,17?,18+,19-,20?,21+,22-,23-,24-,25-,26-,28?/m1/s1
InChIKeyVJYWVOALKMJEJP-QXRMMUDYSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate?
The IUPAC name of methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate (CID 125036286) is methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate.
What is the SMILES notation for methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate?
The canonical SMILES for methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate is COC(=O)C1(COc2ccccc2)[C@@H]2[C@@H]3CC[C@H]4C5C6[C@H]([C@@H]2[C@H]2[C@H]6[C@@H]6[C@@H](CC[C@H]56)[C@H]21)[C@@H]34.
What is the InChIKey of methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate?
The InChIKey is VJYWVOALKMJEJP-QXRMMUDYSA-N. The full InChI is InChI=1S/C28H32O3/c1-30-27(29)28(11-31-12-5-3-2-4-6-12)25-15-9-7-13-17-14-8-10-16-19(14)22-20(17)21(18(13)15)23(25)24(22)26(16)28/h2-6,13-26H,7-11H2,1H3/t13-,14+,15-,16-,17?,18+,19-,20?,21+,22-,23-,24-,25-,26-,28?/m1/s1.
What are the key properties of methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate?
methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4S,5R,8R,10S,13R,14R,16R,17R,18R,19R)-15-(phenoxymethyl)octacyclo[8.8.1.02,9.03,17.04,8.05,16.013,19.014,18]nonadecane-15-carboxylate is sourced from PubChem (CID 125036286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).