(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

C20H30O3 — CID 51136293

IUPAC(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1O
InChIInChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15?,16?,17?,19-,20-/m1/s1
InChIKeyDYNISIGUMYFVJW-BKXYZSJASA-N
MW318.46 g/mol
LogP4.18
Rot. Bonds2

About (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (PubChem CID 51136293) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
PubChem CID51136293
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1O
InChIInChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15?,16?,17?,19-,20-/m1/s1
InChIKeyDYNISIGUMYFVJW-BKXYZSJASA-N
XLogP4.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

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CID 221118
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CID 14864259
CID 14864259
CID 6438138
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CID 221062
CID 221062
CID 16040
CID 16040
CID 10117
CID 10117
CID 10743007
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CID 71722009
CID 71722009
CID 6604606
CID 6604606

Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (CID 51136293) is (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1O.
What is the InChIKey of (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
The InChIKey is DYNISIGUMYFVJW-BKXYZSJASA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15?,16?,17?,19-,20-/m1/s1.
What are the key properties of (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid?
(1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 51136293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).