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

C22H32O5 — CID 146683330

IUPAC[(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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](O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C22H32O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,25-26H,6-9,11H2,1-5H3/t18-,19-,20-,21-,22-/m0/s1
InChIKeyVLKWNDNCESOJPC-YFNVTMOMSA-N
MW376.49 g/mol
LogP2.95
Rot. Bonds3

About [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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)-1,2-dihydroxy-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 146683330) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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)-1,2-dihydroxy-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 CID146683330
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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](O)[C@H](C(C)C)[C@@]3(C)CC[C@]2(C)CCC1=O
InChIInChI=1S/C22H32O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,25-26H,6-9,11H2,1-5H3/t18-,19-,20-,21-,22-/m0/s1
InChIKeyVLKWNDNCESOJPC-YFNVTMOMSA-N
XLogP2.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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)-1,2-dihydroxy-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)-1,2-dihydroxy-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 146683330) is [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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)-1,2-dihydroxy-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)-1,2-dihydroxy-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](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)-1,2-dihydroxy-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 VLKWNDNCESOJPC-YFNVTMOMSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)18-20(26)19(25)16-10-15-14(11-27-13(3)23)17(24)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,25-26H,6-9,11H2,1-5H3/t18-,19-,20-,21-,22-/m0/s1.
What are the key properties of [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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)-1,2-dihydroxy-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 376.49 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,3aR,5aR)-1,2-dihydroxy-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 146683330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).