[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate

C24H34O6 — CID 628815

IUPAC[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(C)CCC2C(=CCC3C(C)(C)C(OC(C)=O)C(=O)CC23C)C1
InChIInChI=1S/C24H34O6/c1-14(25)29-13-20(28)23(5)10-9-17-16(11-23)7-8-19-22(3,4)21(30-15(2)26)18(27)12-24(17,19)6/h7,17,19,21H,8-13H2,1-6H3
InChIKeyBBROBCVQZROYDL-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.81
Rot. Bonds4

About [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate

[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate (PubChem CID 628815) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate
PubChem CID628815
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1(C)CCC2C(=CCC3C(C)(C)C(OC(C)=O)C(=O)CC23C)C1
InChIInChI=1S/C24H34O6/c1-14(25)29-13-20(28)23(5)10-9-17-16(11-23)7-8-19-22(3,4)21(30-15(2)26)18(27)12-24(17,19)6/h7,17,19,21H,8-13H2,1-6H3
InChIKeyBBROBCVQZROYDL-UHFFFAOYSA-N
XLogP3.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate?
The IUPAC name of [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate (CID 628815) is [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate is CC(=O)OCC(=O)C1(C)CCC2C(=CCC3C(C)(C)C(OC(C)=O)C(=O)CC23C)C1.
What is the InChIKey of [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate?
The InChIKey is BBROBCVQZROYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)29-13-20(28)23(5)10-9-17-16(11-23)7-8-19-22(3,4)21(30-15(2)26)18(27)12-24(17,19)6/h7,17,19,21H,8-13H2,1-6H3.
What are the key properties of [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate?
[2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate has a molecular weight of 418.53 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-acetyloxy-2,4b,8,8-tetramethyl-6-oxo-1,3,4,4a,5,7,8a,9-octahydrophenanthren-2-yl)-2-oxoethyl] acetate is sourced from PubChem (CID 628815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).