(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

C21H28O4 — CID 127046339

IUPAC(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILESCOc1cc2c(c(O)c1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
InChIInChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyGEFDLNPXEXVTCP-BTYIYWSLSA-N
MW344.45 g/mol
LogP4.54
Rot. Bonds3

About (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid (PubChem CID 127046339) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
PubChem CID127046339
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILESCOc1cc2c(c(O)c1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
InChIInChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyGEFDLNPXEXVTCP-BTYIYWSLSA-N
XLogP4.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The IUPAC name of (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid (CID 127046339) is (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid.
What is the SMILES notation for (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The canonical SMILES for (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid is COc1cc2c(c(O)c1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C.
What is the InChIKey of (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
The InChIKey is GEFDLNPXEXVTCP-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H28O4/c1-11(2)18-17(25-5)10-16-14(19(18)22)6-7-15-12(3)13(20(23)24)8-9-21(15,16)4/h10-11,15,22H,6-9H2,1-5H3,(H,23,24)/t15-,21-/m0/s1.
What are the key properties of (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid?
(4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-8-hydroxy-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid is sourced from PubChem (CID 127046339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).