(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol

C15H24O — CID 10262917

IUPAC(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol
SMILESCC1=CCC(C(C)C)=C[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h5,9-10,13-14,16H,6-8H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyBUDAMKOGABENTE-KKUMJFAQSA-N
MW220.36 g/mol
LogP3.70
Rot. Bonds1

About (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol

(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol (PubChem CID 10262917) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol.

Molecular Properties

Compound Name(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol
PubChem CID10262917
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol
SMILESCC1=CCC(C(C)C)=C[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h5,9-10,13-14,16H,6-8H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyBUDAMKOGABENTE-KKUMJFAQSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol?
The IUPAC name of (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol (CID 10262917) is (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol.
What is the SMILES notation for (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol?
The canonical SMILES for (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol is CC1=CCC(C(C)C)=C[C@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol?
The InChIKey is BUDAMKOGABENTE-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h5,9-10,13-14,16H,6-8H2,1-4H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol?
(1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol has a molecular weight of 220.36 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,6,8a-tetrahydro-2H-azulen-1-ol is sourced from PubChem (CID 10262917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).