2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate

C22H34O2 — CID 162881301

IUPAC2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O2/c1-15(23)24-21(4,5)17-9-10-18-16(14-17)8-11-19-20(2,3)12-7-13-22(18,19)6/h8,14,18-19H,7,9-13H2,1-6H3/t18-,19-,22+/m0/s1
InChIKeyJDYQUVYFBYLQIM-CNNODRBYSA-N
MW330.51 g/mol
LogP5.83
Rot. Bonds2

About 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate

2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate (PubChem CID 162881301) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate
PubChem CID162881301
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1
InChIInChI=1S/C22H34O2/c1-15(23)24-21(4,5)17-9-10-18-16(14-17)8-11-19-20(2,3)12-7-13-22(18,19)6/h8,14,18-19H,7,9-13H2,1-6H3/t18-,19-,22+/m0/s1
InChIKeyJDYQUVYFBYLQIM-CNNODRBYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate with MolForge

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Related Compounds

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CID 76323250
3-[2-[(1S,2S,4aR,5S)-1,2,5-trimethyl-5-(4-methylpent-3-enyl)-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate?
The IUPAC name of 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate (CID 162881301) is 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate?
The canonical SMILES for 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1.
What is the InChIKey of 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate?
The InChIKey is JDYQUVYFBYLQIM-CNNODRBYSA-N. The full InChI is InChI=1S/C22H34O2/c1-15(23)24-21(4,5)17-9-10-18-16(14-17)8-11-19-20(2,3)12-7-13-22(18,19)6/h8,14,18-19H,7,9-13H2,1-6H3/t18-,19-,22+/m0/s1.
What are the key properties of 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate?
2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate has a molecular weight of 330.51 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,4bS,8aS)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-yl]propan-2-yl acetate is sourced from PubChem (CID 162881301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).