[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate

C20H34O4 — CID 163041294

IUPAC[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C20H34O4/c1-12(2)9-16(21)23-14-10-19(6)15(24-19)11-18(5)7-8-20(22,13(3)4)17(14)18/h12-15,17,22H,7-11H2,1-6H3/t14-,15-,17+,18+,19+,20+/m0/s1
InChIKeyUGZZUIVLQIFCMS-QFDSZWTGSA-N
MW338.49 g/mol
LogP3.70
Rot. Bonds4

About [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate

[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate (PubChem CID 163041294) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate
PubChem CID163041294
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C20H34O4/c1-12(2)9-16(21)23-14-10-19(6)15(24-19)11-18(5)7-8-20(22,13(3)4)17(14)18/h12-15,17,22H,7-11H2,1-6H3/t14-,15-,17+,18+,19+,20+/m0/s1
InChIKeyUGZZUIVLQIFCMS-QFDSZWTGSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate?
The IUPAC name of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate (CID 163041294) is [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate.
What is the SMILES notation for [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate?
The canonical SMILES for [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1C[C@@]2(C)O[C@H]2C[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12.
What is the InChIKey of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate?
The InChIKey is UGZZUIVLQIFCMS-QFDSZWTGSA-N. The full InChI is InChI=1S/C20H34O4/c1-12(2)9-16(21)23-14-10-19(6)15(24-19)11-18(5)7-8-20(22,13(3)4)17(14)18/h12-15,17,22H,7-11H2,1-6H3/t14-,15-,17+,18+,19+,20+/m0/s1.
What are the key properties of [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate?
[(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aS,2aR,5R,5aS,6S,7aR)-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3-methylbutanoate is sourced from PubChem (CID 163041294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).