[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate

C22H30O5 — CID 162961729

IUPAC[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H30O5/c1-11-14-10-15(26-12(2)23)18-13(19(14)27-20(11)25)6-7-16-21(3,4)17(24)8-9-22(16,18)5/h6,14-19,24H,1,7-10H2,2-5H3/t14-,15-,16+,17-,18-,19-,22+/m0/s1
InChIKeyYWYUTUNHZMPPNO-QBKDGXDVSA-N
MW374.48 g/mol
LogP3.17
Rot. Bonds1

About [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate

[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate (PubChem CID 162961729) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
PubChem CID162961729
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate
SMILESC=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C22H30O5/c1-11-14-10-15(26-12(2)23)18-13(19(14)27-20(11)25)6-7-16-21(3,4)17(24)8-9-22(16,18)5/h6,14-19,24H,1,7-10H2,2-5H3/t14-,15-,16+,17-,18-,19-,22+/m0/s1
InChIKeyYWYUTUNHZMPPNO-QBKDGXDVSA-N
XLogP3.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate with MolForge

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Related Compounds

[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
(3aR,5aS,6R,9aS,9bS,11aS)-6,9a-dimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-carboxylic acid
CID 170988439
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
[(5aR,7S,9aS)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl] acetate
CID 162899254
[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284374
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
[(3aS,5R,5aS,6S,8R,8aS,9R,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162918505

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate?
The IUPAC name of [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate (CID 162961729) is [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate.
What is the SMILES notation for [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate?
The canonical SMILES for [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate is C=C1C(=O)O[C@H]2C3=CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate?
The InChIKey is YWYUTUNHZMPPNO-QBKDGXDVSA-N. The full InChI is InChI=1S/C22H30O5/c1-11-14-10-15(26-12(2)23)18-13(19(14)27-20(11)25)6-7-16-21(3,4)17(24)8-9-22(16,18)5/h6,14-19,24H,1,7-10H2,2-5H3/t14-,15-,16+,17-,18-,19-,22+/m0/s1.
What are the key properties of [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate?
[(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,7S,9aR,9bS,10S,11aS)-7-hydroxy-6,6,9a-trimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-10-yl] acetate is sourced from PubChem (CID 162961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).