(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one

C15H24O4 — CID 122211383

IUPAC(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)[C@@]3(C)CO
InChIInChI=1S/C15H24O4/c1-7-10(17)4-8-12(7)13-9(14(13,2)6-16)5-11(18)15(8,3)19/h7-10,12-13,16-17,19H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,14+,15-/m0/s1
InChIKeyQZTLIWBOMBULKP-OGTMSQGUSA-N
MW268.35 g/mol
LogP0.59
Rot. Bonds1

About (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one

(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (PubChem CID 122211383) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
PubChem CID122211383
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)[C@@]3(C)CO
InChIInChI=1S/C15H24O4/c1-7-10(17)4-8-12(7)13-9(14(13,2)6-16)5-11(18)15(8,3)19/h7-10,12-13,16-17,19H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,14+,15-/m0/s1
InChIKeyQZTLIWBOMBULKP-OGTMSQGUSA-N
XLogP0.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one with MolForge

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Related Compounds

(1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 119057278
3-hydroxy-11-(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
CID 163109752
(1R,1aR,4S,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,3,4,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-6-one
CID 156581322
3-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
CID 163063397
methyl 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)-6-methyloxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162952207
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 163064866
(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one
CID 14081209
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 147592012
4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052
benzyl (1S,2S,5R)-2-hydroxy-2,5-dimethyl-3-oxocyclopentane-1-carboxylate
CID 139115738

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The IUPAC name of (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (CID 122211383) is (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.
What is the SMILES notation for (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The canonical SMILES for (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is C[C@@H]1[C@@H]2[C@@H]3[C@H](CC(=O)[C@@](C)(O)[C@@H]2C[C@H]1O)[C@@]3(C)CO.
What is the InChIKey of (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The InChIKey is QZTLIWBOMBULKP-OGTMSQGUSA-N. The full InChI is InChI=1S/C15H24O4/c1-7-10(17)4-8-12(7)13-9(14(13,2)6-16)5-11(18)15(8,3)19/h7-10,12-13,16-17,19H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
(1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one has a molecular weight of 268.35 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,4S,4aR,6R,7R,7aS,7bR)-4,6-dihydroxy-1-(hydroxymethyl)-1,4,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is sourced from PubChem (CID 122211383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).