(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol

C14H22O2 — CID 23643476

IUPAC(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol
SMILESC[C@@H]1CC=C2[C@H](C=C1CO)[C@H](O)CC2(C)C
InChIInChI=1S/C14H22O2/c1-9-4-5-12-11(6-10(9)8-15)13(16)7-14(12,2)3/h5-6,9,11,13,15-16H,4,7-8H2,1-3H3/t9-,11+,13-/m1/s1
InChIKeyBRSRAEUIPADDOU-SUZMYJTESA-N
MW222.33 g/mol
LogP2.28
Rot. Bonds1

About (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol

(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol (PubChem CID 23643476) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol.

Molecular Properties

Compound Name(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol
PubChem CID23643476
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol
SMILESC[C@@H]1CC=C2[C@H](C=C1CO)[C@H](O)CC2(C)C
InChIInChI=1S/C14H22O2/c1-9-4-5-12-11(6-10(9)8-15)13(16)7-14(12,2)3/h5-6,9,11,13,15-16H,4,7-8H2,1-3H3/t9-,11+,13-/m1/s1
InChIKeyBRSRAEUIPADDOU-SUZMYJTESA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol with MolForge

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Related Compounds

Tremulenediol C
CID 10466746
10beta,12-Dihydroxytremulene
CID 101891053
(1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
CID 23643475
(6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
CID 134840191
(2E)-4,4-dimethyl-2-(2-methylpropylidene)cyclopentan-1-ol
CID 10012301
(2E)-2-ethylidene-4,4-dimethylcyclopentan-1-ol
CID 10351785
(5E)-5-ethylidene-2,2-dimethylcyclopentan-1-ol
CID 10374541
trans-(1R,3S)-3-[(1E,4E)-6-hydroxy-4-methylhexa-1,4-dienyl]-3-methyl-2-methylidenecyclopentan-1-ol
CID 15726423
cis-(1S,3S)-3-[(1E,4E)-6-hydroxy-4-methylhexa-1,4-dienyl]-3-methyl-2-methylidenecyclopentan-1-ol
CID 21768140
2-[(E)-3-hydroxybut-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
CID 15713899
2-[(E)-3-hydroxypent-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
CID 15713900
2-[(E)-3-hydroxyhex-1-enyl]-1,3,3-trimethylcyclopentan-1-ol
CID 15713901

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol?
The IUPAC name of (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol (CID 23643476) is (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol.
What is the SMILES notation for (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol?
The canonical SMILES for (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol is C[C@@H]1CC=C2[C@H](C=C1CO)[C@H](O)CC2(C)C.
What is the InChIKey of (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol?
The InChIKey is BRSRAEUIPADDOU-SUZMYJTESA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-12-11(6-10(9)8-15)13(16)7-14(12,2)3/h5-6,9,11,13,15-16H,4,7-8H2,1-3H3/t9-,11+,13-/m1/s1.
What are the key properties of (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol?
(1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol has a molecular weight of 222.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8aS)-7-(hydroxymethyl)-3,3,6-trimethyl-2,5,6,8a-tetrahydro-1H-azulen-1-ol is sourced from PubChem (CID 23643476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).