(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one

C15H22O4 — CID 156582588

IUPAC(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1(C)C[C@@H]2[C@@](C)(C(=O)C=C3C(CO)C[C@]32O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-13(2)6-10-14(3,12(13)18)11(17)4-9-8(7-16)5-15(9,10)19/h4,8,10,12,16,18-19H,5-7H2,1-3H3/t8?,10-,12-,14+,15+/m1/s1
InChIKeyIASHYYGLXUTRCL-GXKJKYBDSA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds1

About (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one

(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one (PubChem CID 156582588) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one.

Molecular Properties

Compound Name(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one
PubChem CID156582588
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one
SMILESCC1(C)C[C@@H]2[C@@](C)(C(=O)C=C3C(CO)C[C@]32O)[C@@H]1O
InChIInChI=1S/C15H22O4/c1-13(2)6-10-14(3,12(13)18)11(17)4-9-8(7-16)5-15(9,10)19/h4,8,10,12,16,18-19H,5-7H2,1-3H3/t8?,10-,12-,14+,15+/m1/s1
InChIKeyIASHYYGLXUTRCL-GXKJKYBDSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one?
The IUPAC name of (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one (CID 156582588) is (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one.
What is the SMILES notation for (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one?
The canonical SMILES for (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one is CC1(C)C[C@@H]2[C@@](C)(C(=O)C=C3C(CO)C[C@]32O)[C@@H]1O.
What is the InChIKey of (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one?
The InChIKey is IASHYYGLXUTRCL-GXKJKYBDSA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2)6-10-14(3,12(13)18)11(17)4-9-8(7-16)5-15(9,10)19/h4,8,10,12,16,18-19H,5-7H2,1-3H3/t8?,10-,12-,14+,15+/m1/s1.
What are the key properties of (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one?
(4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,7aR,7bR)-5,7b-dihydroxy-2-(hydroxymethyl)-4a,6,6-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-4-one is sourced from PubChem (CID 156582588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).