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

C24H36O5 — CID 164614584

IUPAC[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@@H]([C@@](C)(CCC=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C24H36O5/c1-14(2)9-8-12-24(7,29-18(6)26)22-20(28-17(5)25)13-16(4)19-11-10-15(3)21(19)23(22)27/h9-10,19-23,27H,4,8,11-13H2,1-3,5-7H3/t19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyOJLCOFFZEDJVND-QYUUAJPQSA-N
MW404.55 g/mol
LogP4.51
Rot. Bonds6

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

[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate (PubChem CID 164614584) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
PubChem CID164614584
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)[C@@H]([C@@](C)(CCC=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C24H36O5/c1-14(2)9-8-12-24(7,29-18(6)26)22-20(28-17(5)25)13-16(4)19-11-10-15(3)21(19)23(22)27/h9-10,19-23,27H,4,8,11-13H2,1-3,5-7H3/t19-,20+,21+,22+,23-,24+/m0/s1
InChIKeyOJLCOFFZEDJVND-QYUUAJPQSA-N
XLogP4.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate?
The IUPAC name of [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate (CID 164614584) is [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate.
What is the SMILES notation for [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate?
The canonical SMILES for [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate is C=C1C[C@@H](OC(C)=O)[C@@H]([C@@](C)(CCC=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate?
The InChIKey is OJLCOFFZEDJVND-QYUUAJPQSA-N. The full InChI is InChI=1S/C24H36O5/c1-14(2)9-8-12-24(7,29-18(6)26)22-20(28-17(5)25)13-16(4)19-11-10-15(3)21(19)23(22)27/h9-10,19-23,27H,4,8,11-13H2,1-3,5-7H3/t19-,20+,21+,22+,23-,24+/m0/s1.
What are the key properties of [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate?
[(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,6R,8aR)-5-[(2R)-2-acetyloxy-6-methylhept-5-en-2-yl]-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-6-yl] acetate is sourced from PubChem (CID 164614584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).