(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol

C15H26O2 — CID 139588530

IUPAC(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol
SMILESCC1=C2CC(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO
InChIInChI=1S/C15H26O2/c1-10-11(9-16)5-6-15(4,17)13-8-14(2,3)7-12(10)13/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyKKNNDPHMJQUPLA-UXIGCNINSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol

(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol (PubChem CID 139588530) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol.

Molecular Properties

Compound Name(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol
PubChem CID139588530
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol
SMILESCC1=C2CC(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO
InChIInChI=1S/C15H26O2/c1-10-11(9-16)5-6-15(4,17)13-8-14(2,3)7-12(10)13/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1
InChIKeyKKNNDPHMJQUPLA-UXIGCNINSA-N
XLogP2.89
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 ≤ 52.89
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 (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol?
The IUPAC name of (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol (CID 139588530) is (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol.
What is the SMILES notation for (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol?
The canonical SMILES for (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol is CC1=C2CC(C)(C)C[C@H]2[C@](C)(O)CC[C@@H]1CO.
What is the InChIKey of (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol?
The InChIKey is KKNNDPHMJQUPLA-UXIGCNINSA-N. The full InChI is InChI=1S/C15H26O2/c1-10-11(9-16)5-6-15(4,17)13-8-14(2,3)7-12(10)13/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1.
What are the key properties of (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol?
(3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol is sourced from PubChem (CID 139588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).