methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C21H32O4 — CID 18649185

IUPACmethyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C(O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C21H32O4/c1-13(2)14-6-8-16-15(12-14)7-9-17-20(16,3)10-5-11-21(17,18(22)23)19(24)25-4/h7,12-13,16-18,22-23H,5-6,8-11H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyDWDMOIVQLFCSBJ-IZBPLUDHSA-N
MW348.48 g/mol
LogP3.59
Rot. Bonds3

About methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 18649185) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID18649185
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C(O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12
InChIInChI=1S/C21H32O4/c1-13(2)14-6-8-16-15(12-14)7-9-17-20(16,3)10-5-11-21(17,18(22)23)19(24)25-4/h7,12-13,16-18,22-23H,5-6,8-11H2,1-4H3/t16-,17?,20-,21+/m1/s1
InChIKeyDWDMOIVQLFCSBJ-IZBPLUDHSA-N
XLogP3.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
(1R,4aR,4bS,10aS)-N-[2-[[(1R,4aR,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]ethyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxamide
CID 124766993
(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 67303501
pyrimidin-2-yl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23883952
tris(2-methylpropyl)stannyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 16683742
[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl)oxy-3-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 70890963
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 18649185) is methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C(O)O)CCC[C@@]2(C)C1CC=C1C=C(C(C)C)CC[C@H]12.
What is the InChIKey of methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is DWDMOIVQLFCSBJ-IZBPLUDHSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)14-6-8-16-15(12-14)7-9-17-20(16,3)10-5-11-21(17,18(22)23)19(24)25-4/h7,12-13,16-18,22-23H,5-6,8-11H2,1-4H3/t16-,17?,20-,21+/m1/s1.
What are the key properties of methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,4bS)-1-(dihydroxymethyl)-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 18649185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).