methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate

C24H30O3 — CID 98558210

IUPACmethyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2[C@H]3CC[C@]4(C)[C@H]3[C@@H]3[C@H]2[C@@H]2[C@@H]1[C@H]1CC[C@]56O[C@@]45[C@@]3(C)[C@@H]2[C@@H]16
InChIInChI=1S/C24H30O3/c1-20-7-5-9-13-11-12-14(21(13,2)19(25)26-4)10-6-8-23-16(10)18(12)22(3,17(11)15(9)20)24(20,23)27-23/h9-18H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14+,15-,16-,17+,18+,20-,21+,22-,23-,24-/m1/s1
InChIKeyQOZOZVKTNHNZNM-WJBMCISZSA-N
MW366.50 g/mol
LogP3.52
Rot. Bonds1

About methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate

methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate (PubChem CID 98558210) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate
PubChem CID98558210
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Namemethyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2[C@H]3CC[C@]4(C)[C@H]3[C@@H]3[C@H]2[C@@H]2[C@@H]1[C@H]1CC[C@]56O[C@@]45[C@@]3(C)[C@@H]2[C@@H]16
InChIInChI=1S/C24H30O3/c1-20-7-5-9-13-11-12-14(21(13,2)19(25)26-4)10-6-8-23-16(10)18(12)22(3,17(11)15(9)20)24(20,23)27-23/h9-18H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14+,15-,16-,17+,18+,20-,21+,22-,23-,24-/m1/s1
InChIKeyQOZOZVKTNHNZNM-WJBMCISZSA-N
XLogP3.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate with MolForge

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Related Compounds

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dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
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CID 98556575
methyl 2,3-dimethyloxolane-3-carboxylate
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methyl 2'-chloro-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-oxirane]-2'-carboxylate
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CID 102022545
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate?
The IUPAC name of methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate (CID 98558210) is methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate?
The canonical SMILES for methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate is COC(=O)[C@@]1(C)[C@@H]2[C@H]3CC[C@]4(C)[C@H]3[C@@H]3[C@H]2[C@@H]2[C@@H]1[C@H]1CC[C@]56O[C@@]45[C@@]3(C)[C@@H]2[C@@H]16.
What is the InChIKey of methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate?
The InChIKey is QOZOZVKTNHNZNM-WJBMCISZSA-N. The full InChI is InChI=1S/C24H30O3/c1-20-7-5-9-13-11-12-14(21(13,2)19(25)26-4)10-6-8-23-16(10)18(12)22(3,17(11)15(9)20)24(20,23)27-23/h9-18H,5-8H2,1-4H3/t9-,10-,11+,12-,13-,14+,15-,16-,17+,18+,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate?
methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R,7S,8R,9S,10R,11S,12S,13R,14R,15S,16S,17R,20R)-4,10,15-trimethyl-2-oxanonacyclo[9.8.1.01,3.03,10.04,8.07,14.09,13.012,16.017,20]icosane-15-carboxylate is sourced from PubChem (CID 98558210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).