(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

C20H26O5 — CID 10382993

IUPAC(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H26O5/c1-10(2)13-15(21)11-6-7-12-19(3,4)8-5-9-20(12,18(24)25)14(11)17(23)16(13)22/h10,12,21H,5-9H2,1-4H3,(H,24,25)/t12-,20+/m0/s1
InChIKeyLFNJOAMWXNMXHJ-FKIZINRSSA-N
MW346.42 g/mol
LogP3.59
Rot. Bonds2

About (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (PubChem CID 10382993) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
PubChem CID10382993
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C20H26O5/c1-10(2)13-15(21)11-6-7-12-19(3,4)8-5-9-20(12,18(24)25)14(11)17(23)16(13)22/h10,12,21H,5-9H2,1-4H3,(H,24,25)/t12-,20+/m0/s1
InChIKeyLFNJOAMWXNMXHJ-FKIZINRSSA-N
XLogP3.59
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The IUPAC name of (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid (CID 10382993) is (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid.
What is the SMILES notation for (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The canonical SMILES for (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
The InChIKey is LFNJOAMWXNMXHJ-FKIZINRSSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(2)13-15(21)11-6-7-12-19(3,4)8-5-9-20(12,18(24)25)14(11)17(23)16(13)22/h10,12,21H,5-9H2,1-4H3,(H,24,25)/t12-,20+/m0/s1.
What are the key properties of (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid?
(4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-8-hydroxy-1,1-dimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid is sourced from PubChem (CID 10382993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).