[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate

C22H36O5 — CID 15226676

IUPAC[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OCC(O)[C@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C22H36O5/c1-14(23)26-13-17(25)22(6)12-15(24)18-20(4)10-7-9-19(2,3)16(20)8-11-21(18,5)27-22/h16-18,25H,7-13H2,1-6H3/t16-,17?,18+,20-,21+,22-/m0/s1
InChIKeySTLPKKQTDQJLCC-AGJRCRGTSA-N
MW380.53 g/mol
LogP3.66
Rot. Bonds3

About [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate

[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate (PubChem CID 15226676) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
PubChem CID15226676
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
SMILESCC(=O)OCC(O)[C@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C22H36O5/c1-14(23)26-13-17(25)22(6)12-15(24)18-20(4)10-7-9-19(2,3)16(20)8-11-21(18,5)27-22/h16-18,25H,7-13H2,1-6H3/t16-,17?,18+,20-,21+,22-/m0/s1
InChIKeySTLPKKQTDQJLCC-AGJRCRGTSA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The IUPAC name of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate (CID 15226676) is [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate.
What is the SMILES notation for [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The canonical SMILES for [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate is CC(=O)OCC(O)[C@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
The InChIKey is STLPKKQTDQJLCC-AGJRCRGTSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(23)26-13-17(25)22(6)12-15(24)18-20(4)10-7-9-19(2,3)16(20)8-11-21(18,5)27-22/h16-18,25H,7-13H2,1-6H3/t16-,17?,18+,20-,21+,22-/m0/s1.
What are the key properties of [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate?
[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate is sourced from PubChem (CID 15226676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).