(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

C15H26O3 — CID 102197938

IUPAC(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
SMILESC[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(O)CO)C[C@]1(C)O
InChIInChI=1S/C15H26O3/c1-9-3-4-11-12(9)13-10(7-14(13,2)17)5-6-15(11,18)8-16/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+/m1/s1
InChIKeyUKYWDUBYSGXKRC-SGASCXMQSA-N
MW254.37 g/mol
LogP1.55
Rot. Bonds1

About (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

(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 (PubChem CID 102197938) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102197938
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(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
SMILESC[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(O)CO)C[C@]1(C)O
InChIInChI=1S/C15H26O3/c1-9-3-4-11-12(9)13-10(7-14(13,2)17)5-6-15(11,18)8-16/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+/m1/s1
InChIKeyUKYWDUBYSGXKRC-SGASCXMQSA-N
XLogP1.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(1S,3R,4R)-1,3,4-trimethylcyclohexyl]methanol
CID 129322383
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 163064866
1-methyl-2-(6-methyl-3-bicyclo[4.2.1]nonanyl)cyclopropan-1-ol
CID 123164851
1-methyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 12936587
(1S,2S,4R,5R)-8-(hydroxymethyl)-3,3-dimethyltricyclo[3.2.1.02,4]octan-8-ol
CID 102328718
(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
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
CID 142805256
8,11-dimethylpentacyclo[11.2.1.01,12.03,8.04,7]hexadecane
CID 123369397
2,8-dimethyltricyclo[5.3.0.02,5]decan-6-ol
CID 130146858
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(O)CO)C[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is UKYWDUBYSGXKRC-SGASCXMQSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-3-4-11-12(9)13-10(7-14(13,2)17)5-6-15(11,18)8-16/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11+,12-,13-,14+,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 254.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102197938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).