(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol

C15H26O2 — CID 162886358

IUPAC(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol
SMILESCC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(C)C[C@@H]2[C@H]1O
InChIInChI=1S/C15H26O2/c1-13(2)7-10-9(5-6-15(10,4)17)14(3)8-11(14)12(13)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15-/m1/s1
InChIKeyBFAVGMXYYRUDRR-JCJKHTMNSA-N
MW238.37 g/mol
LogP2.58
Rot. Bonds

About (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol

(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol (PubChem CID 162886358) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol.

Molecular Properties

Compound Name(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol
PubChem CID162886358
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol
SMILESCC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(C)C[C@@H]2[C@H]1O
InChIInChI=1S/C15H26O2/c1-13(2)7-10-9(5-6-15(10,4)17)14(3)8-11(14)12(13)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15-/m1/s1
InChIKeyBFAVGMXYYRUDRR-JCJKHTMNSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol?
The IUPAC name of (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol (CID 162886358) is (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol.
What is the SMILES notation for (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol?
The canonical SMILES for (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol is CC1(C)C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(C)C[C@@H]2[C@H]1O.
What is the InChIKey of (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol?
The InChIKey is BFAVGMXYYRUDRR-JCJKHTMNSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)7-10-9(5-6-15(10,4)17)14(3)8-11(14)12(13)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14-,15-/m1/s1.
What are the key properties of (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol?
(1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol has a molecular weight of 238.37 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2R,4aS,5R,7aR,7bR)-3,3,5,7b-tetramethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulene-2,5-diol is sourced from PubChem (CID 162886358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).