methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate

C21H34O5 — CID 10992184

IUPACmethyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@](C)(CO)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C21H34O5/c1-20(12-22)9-7-15-14(11-20)5-6-16-18(19(23)25-4)17(26-13-24-3)8-10-21(15,16)2/h5-6,14-18,22H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20-,21-/m1/s1
InChIKeyGNUXWAJUWSFTFS-FAHRLCJRSA-N
MW366.50 g/mol
LogP3.17
Rot. Bonds5

About methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate

methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 10992184) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
PubChem CID10992184
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate
SMILESCOCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@](C)(CO)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC
InChIInChI=1S/C21H34O5/c1-20(12-22)9-7-15-14(11-20)5-6-16-18(19(23)25-4)17(26-13-24-3)8-10-21(15,16)2/h5-6,14-18,22H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20-,21-/m1/s1
InChIKeyGNUXWAJUWSFTFS-FAHRLCJRSA-N
XLogP3.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

trimethyl (1S,2S,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 11212791
trimethyl (1S,2R,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 10873840
dimethyl (4bR,7R,8R,8aR)-7-(methoxymethoxy)-4b,8-dimethyl-4-oxo-3,4a,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-2,2-dicarboxylate
CID 100940980
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
(2R,3R)-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59710721
[1-(hydroxymethyl)-4-(methoxymethoxy)cyclohexyl]methanol
CID 18670315
methyl (3aS,4R,5R,7aR)-5-[(1S)-2,2-diphenylcyclopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 101436710
methyl 6-(methoxymethoxy)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446791

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate (CID 10992184) is methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate is COCO[C@H]1CC[C@]2(C)[C@@H]3CC[C@@](C)(CO)C[C@H]3C=C[C@H]2[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is GNUXWAJUWSFTFS-FAHRLCJRSA-N. The full InChI is InChI=1S/C21H34O5/c1-20(12-22)9-7-15-14(11-20)5-6-16-18(19(23)25-4)17(26-13-24-3)8-10-21(15,16)2/h5-6,14-18,22H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20-,21-/m1/s1.
What are the key properties of methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate?
methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4aR,4bR,7R,8aS,10aS)-7-(hydroxymethyl)-2-(methoxymethoxy)-4a,7-dimethyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10992184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).