(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol

C16H28O4 — CID 134552096

IUPAC(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol
SMILESCC(C)(O)[C@]1(O)[C@@H](O)C[C@]2(C)CC=C(CO)CC[C@]21C
InChIInChI=1S/C16H28O4/c1-13(2,19)16(20)12(18)9-14(3)7-5-11(10-17)6-8-15(14,16)4/h5,12,17-20H,6-10H2,1-4H3/t12-,14-,15+,16+/m0/s1
InChIKeyQKNGQHCUEVCESI-ARLBYUKCSA-N
MW284.40 g/mol
LogP1.37
Rot. Bonds2

About (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol

(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol (PubChem CID 134552096) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol
PubChem CID134552096
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol
SMILESCC(C)(O)[C@]1(O)[C@@H](O)C[C@]2(C)CC=C(CO)CC[C@]21C
InChIInChI=1S/C16H28O4/c1-13(2,19)16(20)12(18)9-14(3)7-5-11(10-17)6-8-15(14,16)4/h5,12,17-20H,6-10H2,1-4H3/t12-,14-,15+,16+/m0/s1
InChIKeyQKNGQHCUEVCESI-ARLBYUKCSA-N
XLogP1.37
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol?
The IUPAC name of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol (CID 134552096) is (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol.
What is the SMILES notation for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol?
The canonical SMILES for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol is CC(C)(O)[C@]1(O)[C@@H](O)C[C@]2(C)CC=C(CO)CC[C@]21C.
What is the InChIKey of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol?
The InChIKey is QKNGQHCUEVCESI-ARLBYUKCSA-N. The full InChI is InChI=1S/C16H28O4/c1-13(2,19)16(20)12(18)9-14(3)7-5-11(10-17)6-8-15(14,16)4/h5,12,17-20H,6-10H2,1-4H3/t12-,14-,15+,16+/m0/s1.
What are the key properties of (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol?
(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol has a molecular weight of 284.40 g/mol, XLogP of 1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol is sourced from PubChem (CID 134552096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).