[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate

C22H36O4 — CID 162850902

IUPAC[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
SMILESCC(=O)OC1CC(C)(C(O)CO)CC2CCC3C(=CCCC3(C)C)C21C
InChIInChI=1S/C22H36O4/c1-14(24)26-19-12-21(4,18(25)13-23)11-15-8-9-16-17(22(15,19)5)7-6-10-20(16,2)3/h7,15-16,18-19,23,25H,6,8-13H2,1-5H3
InChIKeyNTEYEQYDRUGUKN-UHFFFAOYSA-N
MW364.53 g/mol
LogP3.85
Rot. Bonds3

About [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate

[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate (PubChem CID 162850902) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
PubChem CID162850902
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate
SMILESCC(=O)OC1CC(C)(C(O)CO)CC2CCC3C(=CCCC3(C)C)C21C
InChIInChI=1S/C22H36O4/c1-14(24)26-19-12-21(4,18(25)13-23)11-15-8-9-16-17(22(15,19)5)7-6-10-20(16,2)3/h7,15-16,18-19,23,25H,6,8-13H2,1-5H3
InChIKeyNTEYEQYDRUGUKN-UHFFFAOYSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 10738577
(2-acetyloxy-3-hydroxypropyl) 3-methyl-5-(1,5,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl)pentanoate
CID 163125305
(1S)-1-[(2S,4aS,4bR,7S,8S,10aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
CID 162898290
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
[(5S,8S,9R,10S,13S,14R,17R)-3-ethyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124768861
ethyl 2-[(1S,3aS,4aR,6S,8aR,9aS)-1-acetyloxy-9a-methyl-1,2,3,3a,4,4a,5,6,7,8,8a,9-dodecahydrocyclopenta[b]naphthalen-6-yl]acetate
CID 11846141
(4aR,4bS,7S,8aS,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
CID 163032866
[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 541267
[(1'S,3'aR,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-1'-yl] acetate
CID 11299784
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The IUPAC name of [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate (CID 162850902) is [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate is CC(=O)OC1CC(C)(C(O)CO)CC2CCC3C(=CCCC3(C)C)C21C.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
The InChIKey is NTEYEQYDRUGUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(24)26-19-12-21(4,18(25)13-23)11-15-8-9-16-17(22(15,19)5)7-6-10-20(16,2)3/h7,15-16,18-19,23,25H,6,8-13H2,1-5H3.
What are the key properties of [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate?
[2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-2,4a,8,8-tetramethyl-3,4,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-yl] acetate is sourced from PubChem (CID 162850902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).