[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate

C22H28O4 — CID 15385947

IUPAC[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
SMILESCC1=CCC2=C(C)C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C22H28O4/c1-13(2)22(25)12-15(4)18-10-5-14(3)11-19(20(18)22)26-21(24)16-6-8-17(23)9-7-16/h5-9,13,19-20,23,25H,10-12H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyAGZOKBAZGMQQRQ-JAXLGGSGSA-N
MW356.46 g/mol
LogP4.38
Rot. Bonds3

About [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate

[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate (PubChem CID 15385947) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
PubChem CID15385947
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate
SMILESCC1=CCC2=C(C)C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1
InChIInChI=1S/C22H28O4/c1-13(2)22(25)12-15(4)18-10-5-14(3)11-19(20(18)22)26-21(24)16-6-8-17(23)9-7-16/h5-9,13,19-20,23,25H,10-12H2,1-4H3/t19-,20-,22+/m0/s1
InChIKeyAGZOKBAZGMQQRQ-JAXLGGSGSA-N
XLogP4.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
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 [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate?
The IUPAC name of [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate (CID 15385947) is [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate?
The canonical SMILES for [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate is CC1=CCC2=C(C)C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c2ccc(O)cc2)C1.
What is the InChIKey of [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate?
The InChIKey is AGZOKBAZGMQQRQ-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H28O4/c1-13(2)22(25)12-15(4)18-10-5-14(3)11-19(20(18)22)26-21(24)16-6-8-17(23)9-7-16/h5-9,13,19-20,23,25H,10-12H2,1-4H3/t19-,20-,22+/m0/s1.
What are the key properties of [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate?
[(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate has a molecular weight of 356.46 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S)-3-hydroxy-1,6-dimethyl-3-propan-2-yl-3a,4,5,8-tetrahydro-2H-azulen-4-yl] 4-hydroxybenzoate is sourced from PubChem (CID 15385947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).