[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate

C17H28O4 — CID 170989789

IUPAC[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@]2(C)C[C@@H](O)[C@](O)(C(C)C)[C@H]2CC1
InChIInChI=1S/C17H28O4/c1-11(2)17(20)14-6-5-13(10-21-12(3)18)7-8-16(14,4)9-15(17)19/h7,11,14-15,19-20H,5-6,8-10H2,1-4H3/t14-,15+,16+,17-/m0/s1
InChIKeySGHAXQPYIMBJST-HZMVEIRTSA-N
MW296.41 g/mol
LogP2.43
Rot. Bonds3

About [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate

[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate (PubChem CID 170989789) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate
PubChem CID170989789
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@]2(C)C[C@@H](O)[C@](O)(C(C)C)[C@H]2CC1
InChIInChI=1S/C17H28O4/c1-11(2)17(20)14-6-5-13(10-21-12(3)18)7-8-16(14,4)9-15(17)19/h7,11,14-15,19-20H,5-6,8-10H2,1-4H3/t14-,15+,16+,17-/m0/s1
InChIKeySGHAXQPYIMBJST-HZMVEIRTSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.43
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 [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate?
The IUPAC name of [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate (CID 170989789) is [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate?
The canonical SMILES for [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate is CC(=O)OCC1=CC[C@]2(C)C[C@@H](O)[C@](O)(C(C)C)[C@H]2CC1.
What is the InChIKey of [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate?
The InChIKey is SGHAXQPYIMBJST-HZMVEIRTSA-N. The full InChI is InChI=1S/C17H28O4/c1-11(2)17(20)14-6-5-13(10-21-12(3)18)7-8-16(14,4)9-15(17)19/h7,11,14-15,19-20H,5-6,8-10H2,1-4H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate?
[(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate has a molecular weight of 296.41 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-6-yl]methyl acetate is sourced from PubChem (CID 170989789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).