(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C21H30O4 — CID 46230130

IUPAC(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCOC(C)(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1
InChIKeyYEXGDORSPJNFAG-DEPWHIHDSA-N
MW346.47 g/mol
LogP4.15
Rot. Bonds3

About (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 46230130) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID46230130
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCOC(C)(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1
InChIKeyYEXGDORSPJNFAG-DEPWHIHDSA-N
XLogP4.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 46230130) is (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is YEXGDORSPJNFAG-DEPWHIHDSA-N. The full InChI is InChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1.
What are the key properties of (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,9R,10aR)-9-hydroxy-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 46230130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).