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

C15H26O2 — CID 15275582

IUPAC(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
SMILESC[C@@H]1CC[C@]2(O)[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
InChIInChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12-,14+,15+/m1/s1
InChIKeyTVMQJPMJYHPGHR-FYPHCDFOSA-N
MW238.37 g/mol
LogP2.58
Rot. Bonds

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

(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol (PubChem CID 15275582) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol.

Molecular Properties

Compound Name(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
PubChem CID15275582
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
SMILESC[C@@H]1CC[C@]2(O)[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C
InChIInChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12-,14+,15+/m1/s1
InChIKeyTVMQJPMJYHPGHR-FYPHCDFOSA-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 (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol with MolForge

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Related Compounds

1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol
CID 4137034
(1aR,4R,4aR,7R,7aS,7bS)-1,1,7-trimethylspiro[1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,2'-oxirane]-4a-ol
CID 125114014
(4aR,7R,7aS)-4a-hydroxy-1,1,7-trimethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 45033549
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
CID 98105517
[(1aR,3aS,4S,7R,7aS,7bR)-1,1,3a,7-tetramethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-yl]-methylazanide
CID 163135876
(1aR,4R,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,3,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-4-ol
CID 10727672
[(2R)-2-[(3S,3aS,5R,8R,8aS)-8,8a-dihydroxy-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]-2-hydroxypropyl] hydrogen sulfate
CID 163035820
(1aS,3aR,7S,7bS)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol
CID 91749826
(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
CID 177471533

Frequently Asked Questions

What is the IUPAC name of (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The IUPAC name of (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol (CID 15275582) is (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol.
What is the SMILES notation for (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The canonical SMILES for (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol is C[C@@H]1CC[C@]2(O)[C@@H]1[C@H]1[C@@H](CC[C@]2(C)O)C1(C)C.
What is the InChIKey of (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
The InChIKey is TVMQJPMJYHPGHR-FYPHCDFOSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-5-8-15(17)11(9)12-10(13(12,2)3)6-7-14(15,4)16/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol?
(1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-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 (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[h]azulene-4,4a-diol is sourced from PubChem (CID 15275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).