[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate

C19H28O7 — CID 10981453

IUPAC[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@]3(C)[C@@H]1[C@](C)(O)CC[C@H]3OC(C)=O)OC(=O)[C@@H]2C
InChIInChI=1S/C19H28O7/c1-9-14-12(26-17(9)22)8-18(4)13(24-10(2)20)6-7-19(5,23)16(18)15(14)25-11(3)21/h9,12-16,23H,6-8H2,1-5H3/t9-,12+,13-,14-,15+,16-,18+,19-/m1/s1
InChIKeyCHXBAJUNSJHCKJ-DUARXBGSSA-N
MW368.43 g/mol
LogP1.60
Rot. Bonds2

About [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate

[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate (PubChem CID 10981453) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
PubChem CID10981453
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@]3(C)[C@@H]1[C@](C)(O)CC[C@H]3OC(C)=O)OC(=O)[C@@H]2C
InChIInChI=1S/C19H28O7/c1-9-14-12(26-17(9)22)8-18(4)13(24-10(2)20)6-7-19(5,23)16(18)15(14)25-11(3)21/h9,12-16,23H,6-8H2,1-5H3/t9-,12+,13-,14-,15+,16-,18+,19-/m1/s1
InChIKeyCHXBAJUNSJHCKJ-DUARXBGSSA-N
XLogP1.60
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate?
The IUPAC name of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate (CID 10981453) is [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate.
What is the SMILES notation for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate?
The canonical SMILES for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](C[C@]3(C)[C@@H]1[C@](C)(O)CC[C@H]3OC(C)=O)OC(=O)[C@@H]2C.
What is the InChIKey of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate?
The InChIKey is CHXBAJUNSJHCKJ-DUARXBGSSA-N. The full InChI is InChI=1S/C19H28O7/c1-9-14-12(26-17(9)22)8-18(4)13(24-10(2)20)6-7-19(5,23)16(18)15(14)25-11(3)21/h9,12-16,23H,6-8H2,1-5H3/t9-,12+,13-,14-,15+,16-,18+,19-/m1/s1.
What are the key properties of [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate?
[(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate has a molecular weight of 368.43 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,4S,4aS,5R,8R,8aR,9aS)-4-acetyloxy-5-hydroxy-3,5,8a-trimethyl-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-8-yl] acetate is sourced from PubChem (CID 10981453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).