(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol

C15H26O2 — CID 10466746

IUPAC(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
SMILESCC1=C2[C@@H](CC(C)(C)[C@H]2O)[C@@H](C)CC[C@@H]1CO
InChIInChI=1S/C15H26O2/c1-9-5-6-11(8-16)10(2)13-12(9)7-15(3,4)14(13)17/h9,11-12,14,16-17H,5-8H2,1-4H3/t9-,11+,12-,14-/m0/s1
InChIKeyXFJROLBQWOPDSD-TWJQMWNJSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol

(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol (PubChem CID 10466746) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol.

Molecular Properties

Compound Name(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
PubChem CID10466746
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
SMILESCC1=C2[C@@H](CC(C)(C)[C@H]2O)[C@@H](C)CC[C@@H]1CO
InChIInChI=1S/C15H26O2/c1-9-5-6-11(8-16)10(2)13-12(9)7-15(3,4)14(13)17/h9,11-12,14,16-17H,5-8H2,1-4H3/t9-,11+,12-,14-/m0/s1
InChIKeyXFJROLBQWOPDSD-TWJQMWNJSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The IUPAC name of (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol (CID 10466746) is (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol.
What is the SMILES notation for (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The canonical SMILES for (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol is CC1=C2[C@@H](CC(C)(C)[C@H]2O)[C@@H](C)CC[C@@H]1CO.
What is the InChIKey of (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The InChIKey is XFJROLBQWOPDSD-TWJQMWNJSA-N. The full InChI is InChI=1S/C15H26O2/c1-9-5-6-11(8-16)10(2)13-12(9)7-15(3,4)14(13)17/h9,11-12,14,16-17H,5-8H2,1-4H3/t9-,11+,12-,14-/m0/s1.
What are the key properties of (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
(1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol is sourced from PubChem (CID 10466746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).