(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

C20H25IO3 — CID 121485264

IUPAC(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1I)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2=O
InChIInChI=1S/C20H25IO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22/h8-9,11,17H,5-7,10H2,1-4H3,(H,23,24)/t17?,19-,20-/m1/s1
InChIKeyRZGWDODBADSIRJ-IPNZSQQUSA-N
MW440.32 g/mol
LogP5.15
Rot. Bonds2

About (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 121485264) has the molecular formula C20H25IO3 and a molecular weight of 440.32 g/mol. Its IUPAC name is (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
PubChem CID121485264
Molecular FormulaC20H25IO3
Molecular Weight440.32 g/mol
Exact Mass440.08
IUPAC Name(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1I)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2=O
InChIInChI=1S/C20H25IO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22/h8-9,11,17H,5-7,10H2,1-4H3,(H,23,24)/t17?,19-,20-/m1/s1
InChIKeyRZGWDODBADSIRJ-IPNZSQQUSA-N
XLogP5.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid (CID 121485264) is (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1I)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1CC2=O.
What is the InChIKey of (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
The InChIKey is RZGWDODBADSIRJ-IPNZSQQUSA-N. The full InChI is InChI=1S/C20H25IO3/c1-11(2)12-8-13-14(9-15(12)21)19(3)6-5-7-20(4,18(23)24)17(19)10-16(13)22/h8-9,11,17H,5-7,10H2,1-4H3,(H,23,24)/t17?,19-,20-/m1/s1.
What are the key properties of (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid?
(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 440.32 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 121485264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).