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

C15H24O4 — CID 122211385

IUPAC(1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@]1(CO)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C15H24O4/c1-14(7-17)10-5-11(18)15(2,19)9-4-3-8(6-16)12(9)13(10)14/h8-10,12-13,16-17,19H,3-7H2,1-2H3/t8-,9-,10+,12+,13+,14-,15+/m1/s1
InChIKeySMBFHNHYCIWWQC-JYRUDBFUSA-N
MW268.35 g/mol
LogP0.59
Rot. Bonds2

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

(1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (PubChem CID 122211385) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.

Molecular Properties

Compound Name(1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
PubChem CID122211385
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one
SMILESC[C@]1(CO)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21
InChIInChI=1S/C15H24O4/c1-14(7-17)10-5-11(18)15(2,19)9-4-3-8(6-16)12(9)13(10)14/h8-10,12-13,16-17,19H,3-7H2,1-2H3/t8-,9-,10+,12+,13+,14-,15+/m1/s1
InChIKeySMBFHNHYCIWWQC-JYRUDBFUSA-N
XLogP0.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The IUPAC name of (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one (CID 122211385) is (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one.
What is the SMILES notation for (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The canonical SMILES for (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is C[C@]1(CO)[C@@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@](C)(O)C(=O)C[C@@H]21.
What is the InChIKey of (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
The InChIKey is SMBFHNHYCIWWQC-JYRUDBFUSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(7-17)10-5-11(18)15(2,19)9-4-3-8(6-16)12(9)13(10)14/h8-10,12-13,16-17,19H,3-7H2,1-2H3/t8-,9-,10+,12+,13+,14-,15+/m1/s1.
What are the key properties of (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one?
(1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-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, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,4S,4aR,7S,7aS,7bR)-4-hydroxy-1,7-bis(hydroxymethyl)-1,4-dimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-3-one is sourced from PubChem (CID 122211385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).