methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate

C21H34O5 — CID 98520785

IUPACmethyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H]4O[C@]4(C(C)C)[C@@H](O)[C@@]3(O)CC[C@H]21
InChIInChI=1S/C21H34O5/c1-12(2)21-15(26-21)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)22/h12-16,22,24H,6-11H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-,21+/m1/s1
InChIKeyIQTQXFZDFSEPKD-BRICAONVSA-N
MW366.50 g/mol
LogP2.67
Rot. Bonds2

About methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate

methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate (PubChem CID 98520785) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
PubChem CID98520785
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H]4O[C@]4(C(C)C)[C@@H](O)[C@@]3(O)CC[C@H]21
InChIInChI=1S/C21H34O5/c1-12(2)21-15(26-21)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)22/h12-16,22,24H,6-11H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-,21+/m1/s1
InChIKeyIQTQXFZDFSEPKD-BRICAONVSA-N
XLogP2.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate with MolForge

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Related Compounds

(1bR,3aR,4R,7aS,9S,9aS)-1b,9-dihydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,2,3,3a,5,6,7,7b,8,9-decahydrophenanthro[1,2-b]oxirene-4-carboxylic acid
CID 134975173
methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
CID 98477471
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
methyl (1S,4S,5R,9S,10S,12S,14R)-14-hydroxy-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 89354602
2-[(1R,4aS,4bR,7R,8aS,10aS)-7-hydroxy-1-methoxycarbonyl-1,4a-dimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthren-8a-yl]acetic acid
CID 101152136
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
dimethyl (1S,4R,5R,9R,10R,12S,13S,16S,17S)-16-hydroxy-5,9-dimethyl-19-propan-2-ylpentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5,13-dicarboxylate
CID 122190712
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate (CID 98520785) is methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H]4O[C@]4(C(C)C)[C@@H](O)[C@@]3(O)CC[C@H]21.
What is the InChIKey of methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate?
The InChIKey is IQTQXFZDFSEPKD-BRICAONVSA-N. The full InChI is InChI=1S/C21H34O5/c1-12(2)21-15(26-21)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)22/h12-16,22,24H,6-11H2,1-5H3/t13-,14-,15-,16+,18-,19-,20-,21+/m1/s1.
What are the key properties of methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate?
methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,7R,10R,11S,12R,14R)-10,11-dihydroxy-2,6-dimethyl-12-propan-2-yl-13-oxatetracyclo[8.5.0.02,7.012,14]pentadecane-6-carboxylate is sourced from PubChem (CID 98520785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).