[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate

C20H28O6 — CID 134844172

IUPAC[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC=C3OC(=O)CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C20H28O6/c1-12(21)24-11-20(4)16-7-6-15-14(5-8-18(23)26-15)19(16,3)10-9-17(20)25-13(2)22/h6,14,16-17H,5,7-11H2,1-4H3/t14-,16+,17-,19+,20+/m1/s1
InChIKeyYBALTAQLBUGILW-XUMBOQAASA-N
MW364.44 g/mol
LogP3.14
Rot. Bonds3

About [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate

[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate (PubChem CID 134844172) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate.

Molecular Properties

Compound Name[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate
PubChem CID134844172
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CC=C3OC(=O)CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C20H28O6/c1-12(21)24-11-20(4)16-7-6-15-14(5-8-18(23)26-15)19(16,3)10-9-17(20)25-13(2)22/h6,14,16-17H,5,7-11H2,1-4H3/t14-,16+,17-,19+,20+/m1/s1
InChIKeyYBALTAQLBUGILW-XUMBOQAASA-N
XLogP3.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Nalanthalide
CID 6918568
2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 9803625
PI 200
CID 126751
2,2-Dimethyl-pentanoic acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((Z)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 44312638
2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-3-((E)-but-1-enyl)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 44312998
2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 44313297
3-ethyl-5,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromen-1-one
CID 9816703
methyl (1R,4aR,4bS,6R,7S,10aR)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21577156
Dihydromonacolin-MV
CID 139587615
(3R)-5-[(1R,4aS,5R,6S,8aS)-6-acetyloxy-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162873831
(3R)-5-[(1R,4aS,5R,6S,8aS)-5-(acetyloxymethyl)-6-hydroxy-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 162948307
[(2S,4aR,7R,8R,10aR)-7-[(3R,4R)-4,8-dimethyl-7-methylidenenonan-3-yl]-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate
CID 162959326

Frequently Asked Questions

What is the IUPAC name of [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate?
The IUPAC name of [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate (CID 134844172) is [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate.
What is the SMILES notation for [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate?
The canonical SMILES for [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]2CC=C3OC(=O)CC[C@H]3[C@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate?
The InChIKey is YBALTAQLBUGILW-XUMBOQAASA-N. The full InChI is InChI=1S/C20H28O6/c1-12(21)24-11-20(4)16-7-6-15-14(5-8-18(23)26-15)19(16,3)10-9-17(20)25-13(2)22/h6,14,16-17H,5,7-11H2,1-4H3/t14-,16+,17-,19+,20+/m1/s1.
What are the key properties of [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate?
[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate has a molecular weight of 364.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate is sourced from PubChem (CID 134844172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).