1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

C15H26O3 — CID 163064866

IUPAC1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
SMILESCC1(O)CCC2C(C3C(CO)CCC31)C2(C)CO
InChIInChI=1S/C15H26O3/c1-14(8-17)11-5-6-15(2,18)10-4-3-9(7-16)12(10)13(11)14/h9-13,16-18H,3-8H2,1-2H3
InChIKeyUCTPQBJTSCTRLZ-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.41
Rot. Bonds2

About 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (PubChem CID 163064866) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol.

Molecular Properties

Compound Name1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
PubChem CID163064866
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
SMILESCC1(O)CCC2C(C3C(CO)CCC31)C2(C)CO
InChIInChI=1S/C15H26O3/c1-14(8-17)11-5-6-15(2,18)10-4-3-9(7-16)12(10)13(11)14/h9-13,16-18H,3-8H2,1-2H3
InChIKeyUCTPQBJTSCTRLZ-UHFFFAOYSA-N
XLogP1.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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

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Related Compounds

(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
(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
(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
(1S,2R,3R)-3-(2-hydroxyethyl)-2-(hydroxymethyl)-1-methylcyclopentan-1-ol
CID 53483796
(1S,2aS,5S,5aS,8R,8aR,8bR)-5-(hydroxymethyl)-1,8-dimethyl-2,2a,3,4,5a,6,7,8,8a,8b-decahydrocyclobuta[e]azulene-1,5-diol
CID 71615064
(1S,2aS,5R,5aS,8R,8aR,8bR)-5-(hydroxymethyl)-1,8-dimethyl-2,2a,3,4,5a,6,7,8,8a,8b-decahydrocyclobuta[e]azulene-1,5-diol
CID 102197938
(1aS,4aS,5R,7aR,7bS)-7b-(hydroxymethyl)-3,3,5-trimethyl-1,1a,2,4,4a,6,7,7a-octahydrocyclopropa[e]azulen-5-ol
CID 102027220
(7-ethyl-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanol
CID 174794859
(1S,1aR,4R,4aS,7R,7aS,7bR)-1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 10494901
1,4,7-trimethyl-1-(4-methylpent-3-enyl)-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 85159507
(1R,4R,7R,11S)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol
CID 162912305

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The IUPAC name of 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol (CID 163064866) is 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol.
What is the SMILES notation for 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The canonical SMILES for 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol is CC1(O)CCC2C(C3C(CO)CCC31)C2(C)CO.
What is the InChIKey of 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
The InChIKey is UCTPQBJTSCTRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(8-17)11-5-6-15(2,18)10-4-3-9(7-16)12(10)13(11)14/h9-13,16-18H,3-8H2,1-2H3.
What are the key properties of 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol?
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol has a molecular weight of 254.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol is sourced from PubChem (CID 163064866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).