(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde

C14H20O4 — CID 122382716

IUPAC(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
SMILESC[C@@H]1CC[C@]2(O)[C@@]1(C=O)CC[C@H]1C(=O)OC[C@]12C
InChIInChI=1S/C14H20O4/c1-9-3-6-14(17)12(2)8-18-11(16)10(12)4-5-13(9,14)7-15/h7,9-10,17H,3-6,8H2,1-2H3/t9-,10+,12-,13-,14-/m1/s1
InChIKeyKQNGKYZWXBQFRH-BJKGOZRQSA-N
MW252.31 g/mol
LogP1.31
Rot. Bonds1

About (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde

(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde (PubChem CID 122382716) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde.

Molecular Properties

Compound Name(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
PubChem CID122382716
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde
SMILESC[C@@H]1CC[C@]2(O)[C@@]1(C=O)CC[C@H]1C(=O)OC[C@]12C
InChIInChI=1S/C14H20O4/c1-9-3-6-14(17)12(2)8-18-11(16)10(12)4-5-13(9,14)7-15/h7,9-10,17H,3-6,8H2,1-2H3/t9-,10+,12-,13-,14-/m1/s1
InChIKeyKQNGKYZWXBQFRH-BJKGOZRQSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde with MolForge

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Related Compounds

methyl (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carboxylate
CID 132535726
(1R,2R,6S)-5-hydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 5459247
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione
CID 15600080
1,2-dimethylcyclobutan-1-amine;formic acid
CID 175124192
2-methyl-2-[(2-oxooxolan-3-yl)amino]propanal
CID 144540699
1-hydroxy-2,2,5-trimethylcyclopentane-1-carboxylic acid
CID 83905947
1-[(1S,3R)-1-hydroxy-2,2,3-trimethylcyclopentyl]ethanone
CID 134856008
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
(1S,4R,5S,9R,11R,13S,14S)-4,13-dihydroxy-4,5,14-trimethyl-7,10-dioxatetracyclo[9.2.1.01,9.05,13]tetradecane-3,8-dione
CID 101021290
(1S,2R,5S,6S,9R,10S,13R)-5,9,13-trihydroxy-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-11-one
CID 101111337
[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90473958

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde?
The IUPAC name of (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde (CID 122382716) is (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde.
What is the SMILES notation for (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde?
The canonical SMILES for (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde is C[C@@H]1CC[C@]2(O)[C@@]1(C=O)CC[C@H]1C(=O)OC[C@]12C.
What is the InChIKey of (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde?
The InChIKey is KQNGKYZWXBQFRH-BJKGOZRQSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-3-6-14(17)12(2)8-18-11(16)10(12)4-5-13(9,14)7-15/h7,9-10,17H,3-6,8H2,1-2H3/t9-,10+,12-,13-,14-/m1/s1.
What are the key properties of (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde?
(3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6R,8aR,8bS)-8a-hydroxy-6,8b-dimethyl-3-oxo-3a,4,5,6,7,8-hexahydro-1H-cyclopenta[e][2]benzofuran-5a-carbaldehyde is sourced from PubChem (CID 122382716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).