[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate

C22H34O5 — CID 162859498

IUPAC[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC2(C)C3CCC(C)(C(=O)CO)C=C3CCC2C(C)(C)C1O
InChIInChI=1S/C22H34O5/c1-13(24)27-16-11-22(5)15-8-9-21(4,18(25)12-23)10-14(15)6-7-17(22)20(2,3)19(16)26/h10,15-17,19,23,26H,6-9,11-12H2,1-5H3
InChIKeyXJODMDZLXVNEOR-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.03
Rot. Bonds3

About [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate

[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate (PubChem CID 162859498) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
PubChem CID162859498
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC2(C)C3CCC(C)(C(=O)CO)C=C3CCC2C(C)(C)C1O
InChIInChI=1S/C22H34O5/c1-13(24)27-16-11-22(5)15-8-9-21(4,18(25)12-23)10-14(15)6-7-17(22)20(2,3)19(16)26/h10,15-17,19,23,26H,6-9,11-12H2,1-5H3
InChIKeyXJODMDZLXVNEOR-UHFFFAOYSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dihydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethanone
CID 162849684
1-[(2R,4aS,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
CID 643002
[2-hydroxy-1-[6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethyl] acetate
CID 162966693
(1S,6R,8S,9R,11R,12S,15S,16R,19R,20S,21R)-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-2-ene-8,9,19-triol
CID 102239808
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350
[(3R,4R,5R,6S)-6-[[(2S,3S,4aS,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162924013
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581
[(1S,2S)-2-amino-3,3-difluorocyclohexyl] acetate
CID 172554517
2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089835
(2R,3S,4aR,10aS,11aS,11bS)-2,3-dihydroxy-4,4,11b-trimethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 163089836

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate?
The IUPAC name of [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate (CID 162859498) is [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate.
What is the SMILES notation for [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate?
The canonical SMILES for [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate is CC(=O)OC1CC2(C)C3CCC(C)(C(=O)CO)C=C3CCC2C(C)(C)C1O.
What is the InChIKey of [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate?
The InChIKey is XJODMDZLXVNEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(24)27-16-11-22(5)15-8-9-21(4,18(25)12-23)10-14(15)6-7-17(22)20(2,3)19(16)26/h10,15-17,19,23,26H,6-9,11-12H2,1-5H3.
What are the key properties of [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate?
[2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-7-(2-hydroxyacetyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate is sourced from PubChem (CID 162859498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).