[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate

C22H34O3 — CID 162913808

IUPAC[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-14(2)7-6-8-15(3)19-12-10-18(13-25-17(5)23)20-11-9-16(4)21(20)22(19)24/h7,9-10,15,19-22,24H,6,8,11-13H2,1-5H3/t15-,19+,20+,21-,22-/m1/s1
InChIKeyJGLGOBNZXSIMNJ-MPRQEMDOSA-N
MW346.51 g/mol
LogP4.82
Rot. Bonds6

About [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate

[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate (PubChem CID 162913808) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate
PubChem CID162913808
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-14(2)7-6-8-15(3)19-12-10-18(13-25-17(5)23)20-11-9-16(4)21(20)22(19)24/h7,9-10,15,19-22,24H,6,8,11-13H2,1-5H3/t15-,19+,20+,21-,22-/m1/s1
InChIKeyJGLGOBNZXSIMNJ-MPRQEMDOSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate?
The IUPAC name of [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate (CID 162913808) is [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate?
The canonical SMILES for [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate is CC(=O)OCC1=CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate?
The InChIKey is JGLGOBNZXSIMNJ-MPRQEMDOSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(2)7-6-8-15(3)19-12-10-18(13-25-17(5)23)20-11-9-16(4)21(20)22(19)24/h7,9-10,15,19-22,24H,6,8,11-13H2,1-5H3/t15-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate?
[(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulen-4-yl]methyl acetate is sourced from PubChem (CID 162913808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).