[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate

C24H34O6 — CID 146683328

IUPAC[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate
SMILESCC(=O)OCC1=C2C=C3[C@H](O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C24H34O6/c1-13(2)20-22(30-15(4)26)21(28)18-11-17-16(12-29-14(3)25)19(27)7-8-23(17,5)9-10-24(18,20)6/h11,13,20-22,28H,7-10,12H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1
InChIKeyDPDKYSLRHMXPJB-LSBAASHUSA-N
MW418.53 g/mol
LogP3.52
Rot. Bonds4

About [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate

[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate (PubChem CID 146683328) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate
PubChem CID146683328
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate
SMILESCC(=O)OCC1=C2C=C3[C@H](O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C24H34O6/c1-13(2)20-22(30-15(4)26)21(28)18-11-17-16(12-29-14(3)25)19(27)7-8-23(17,5)9-10-24(18,20)6/h11,13,20-22,28H,7-10,12H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1
InChIKeyDPDKYSLRHMXPJB-LSBAASHUSA-N
XLogP3.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate?
The IUPAC name of [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate (CID 146683328) is [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate?
The canonical SMILES for [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate is CC(=O)OCC1=C2C=C3[C@H](O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O.
What is the InChIKey of [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate?
The InChIKey is DPDKYSLRHMXPJB-LSBAASHUSA-N. The full InChI is InChI=1S/C24H34O6/c1-13(2)20-22(30-15(4)26)21(28)18-11-17-16(12-29-14(3)25)19(27)7-8-23(17,5)9-10-24(18,20)6/h11,13,20-22,28H,7-10,12H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate?
[(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate has a molecular weight of 418.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,3aR,5aR)-2-acetyloxy-1-hydroxy-3a,5a-dimethyl-8-oxo-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-benzo[f]azulen-9-yl]methyl acetate is sourced from PubChem (CID 146683328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).