(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol

C15H26O3 — CID 15484649

IUPAC(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol
SMILESC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
InChIInChI=1S/C15H26O3/c1-7-9-10-8(14(10,2)3)5-6-15(4,18)11(9)13(17)12(7)16/h7-13,16-18H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,12+,13-,15+/m0/s1
InChIKeyUDDLTLHHAFTXOM-CYIQDBDSSA-N
MW254.37 g/mol
LogP1.41
Rot. Bonds

About (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol

(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol (PubChem CID 15484649) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol.

Molecular Properties

Compound Name(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol
PubChem CID15484649
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol
SMILESC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
InChIInChI=1S/C15H26O3/c1-7-9-10-8(14(10,2)3)5-6-15(4,18)11(9)13(17)12(7)16/h7-13,16-18H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,12+,13-,15+/m0/s1
InChIKeyUDDLTLHHAFTXOM-CYIQDBDSSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol?
The IUPAC name of (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol (CID 15484649) is (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol.
What is the SMILES notation for (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol?
The canonical SMILES for (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol is C[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C.
What is the InChIKey of (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol?
The InChIKey is UDDLTLHHAFTXOM-CYIQDBDSSA-N. The full InChI is InChI=1S/C15H26O3/c1-7-9-10-8(14(10,2)3)5-6-15(4,18)11(9)13(17)12(7)16/h7-13,16-18H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,12+,13-,15+/m0/s1.
What are the key properties of (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol?
(1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol has a molecular weight of 254.37 g/mol, XLogP of 1.41, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4R,4aR,5S,6R,7S,7aR,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,5,6-triol is sourced from PubChem (CID 15484649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).