[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate

C21H34O7 — CID 13471792

IUPAC[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)CC(C)(C)O[C@]12C
InChIInChI=1S/C21H34O7/c1-11(22)27-16-14(25)15-17(2,3)9-8-12(23)19(15,6)21(26)13(24)10-18(4,5)28-20(16,21)7/h12,14-16,23,25-26H,8-10H2,1-7H3/t12-,14-,15-,16-,19-,20+,21-/m0/s1
InChIKeyRPDCHQYPZLWAFF-FFFLUGRYSA-N
MW398.50 g/mol
LogP1.35
Rot. Bonds1

About [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate

[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (PubChem CID 13471792) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
PubChem CID13471792
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)CC(C)(C)O[C@]12C
InChIInChI=1S/C21H34O7/c1-11(22)27-16-14(25)15-17(2,3)9-8-12(23)19(15,6)21(26)13(24)10-18(4,5)28-20(16,21)7/h12,14-16,23,25-26H,8-10H2,1-7H3/t12-,14-,15-,16-,19-,20+,21-/m0/s1
InChIKeyRPDCHQYPZLWAFF-FFFLUGRYSA-N
XLogP1.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate with MolForge

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Related Compounds

[(3R,5R,6R,10R)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 146225314
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-(2,2-difluoroethenyl)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
CID 15858022
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-ethylcarbamate
CID 14800851
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 18641535
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 2-formyloxyacetate
CID 14424434
[(3R,4aR,5S,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate
CID 163942930
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-(3-oxobut-1-enoxy)carbamate
CID 173389951
[(3R,4aR,6S,10aR)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 4-aminobutanoate
CID 163477845
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-propylcarbamate
CID 10694983
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 2-pyrrolidin-1-ylacetate
CID 15610709
(3R,4aR,5S,6S,6aR,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 51654525
[[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl]oxycarbonyl-methylamino] propanoate
CID 14800882

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The IUPAC name of [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate (CID 13471792) is [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)CC(C)(C)O[C@]12C.
What is the InChIKey of [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
The InChIKey is RPDCHQYPZLWAFF-FFFLUGRYSA-N. The full InChI is InChI=1S/C21H34O7/c1-11(22)27-16-14(25)15-17(2,3)9-8-12(23)19(15,6)21(26)13(24)10-18(4,5)28-20(16,21)7/h12,14-16,23,25-26H,8-10H2,1-7H3/t12-,14-,15-,16-,19-,20+,21-/m0/s1.
What are the key properties of [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate?
[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 1.35, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 13471792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).