(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid

C14H20O5 — CID 54186061

IUPAC(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
SMILESC[C@H]1OC(=O)C2CC3C(O)CCCC3C(C(=O)O)C21
InChIInChI=1S/C14H20O5/c1-6-11-9(14(18)19-6)5-8-7(12(11)13(16)17)3-2-4-10(8)15/h6-12,15H,2-5H2,1H3,(H,16,17)/t6-,7?,8?,9?,10?,11?,12?/m1/s1
InChIKeyPFEPMUNCENOMOO-XWWNZYOESA-N
MW268.31 g/mol
LogP1.05
Rot. Bonds1

About (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid

(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid (PubChem CID 54186061) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid.

Molecular Properties

Compound Name(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
PubChem CID54186061
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
SMILESC[C@H]1OC(=O)C2CC3C(O)CCCC3C(C(=O)O)C21
InChIInChI=1S/C14H20O5/c1-6-11-9(14(18)19-6)5-8-7(12(11)13(16)17)3-2-4-10(8)15/h6-12,15H,2-5H2,1H3,(H,16,17)/t6-,7?,8?,9?,10?,11?,12?/m1/s1
InChIKeyPFEPMUNCENOMOO-XWWNZYOESA-N
XLogP1.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid with MolForge

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Related Compounds

(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
CID 59705345
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
(3S,3aR,4R,4aS,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 134836296
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(phenylsulfanylmethyl)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 10936440
(1R,2S,6R,7S)-tricyclo[5.2.1.02,6]decane-10-carboxylic acid
CID 131113488
(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl) 2-morpholin-4-ylacetate
CID 10473147
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 130128455
3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 140586637
tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate
CID 53230465
N-[(3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl)methyl]pyridine-2-carboxamide
CID 74822414
(3S,3aS,4R,4aS,8aR,9aS)-3-methyl-4-(pyridin-4-ylmethoxy)-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 139962027

Frequently Asked Questions

What is the IUPAC name of (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The IUPAC name of (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid (CID 54186061) is (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid.
What is the SMILES notation for (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The canonical SMILES for (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid is C[C@H]1OC(=O)C2CC3C(O)CCCC3C(C(=O)O)C21.
What is the InChIKey of (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
The InChIKey is PFEPMUNCENOMOO-XWWNZYOESA-N. The full InChI is InChI=1S/C14H20O5/c1-6-11-9(14(18)19-6)5-8-7(12(11)13(16)17)3-2-4-10(8)15/h6-12,15H,2-5H2,1H3,(H,16,17)/t6-,7?,8?,9?,10?,11?,12?/m1/s1.
What are the key properties of (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid?
(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid is sourced from PubChem (CID 54186061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).