[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate

C22H32O5 — CID 163042394

IUPAC[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
SMILESCC(=O)OC1CC2(C)C3=CCC(C)(C4CO4)CC3C(O)CC2C2(CO)CC12
InChIInChI=1S/C22H32O5/c1-12(24)27-17-9-21(3)14-4-5-20(2,19-10-26-19)7-13(14)16(25)6-18(21)22(11-23)8-15(17)22/h4,13,15-19,23,25H,5-11H2,1-3H3
InChIKeyDGJXBEFZZQGODY-UHFFFAOYSA-N
MW376.49 g/mol
LogP2.45
Rot. Bonds3

About [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate

[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate (PubChem CID 163042394) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
PubChem CID163042394
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
SMILESCC(=O)OC1CC2(C)C3=CCC(C)(C4CO4)CC3C(O)CC2C2(CO)CC12
InChIInChI=1S/C22H32O5/c1-12(24)27-17-9-21(3)14-4-5-20(2,19-10-26-19)7-13(14)16(25)6-18(21)22(11-23)8-15(17)22/h4,13,15-19,23,25H,5-11H2,1-3H3
InChIKeyDGJXBEFZZQGODY-UHFFFAOYSA-N
XLogP2.45
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate with MolForge

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Related Compounds

[2-[9-acetyloxy-1a-(acetyloxymethyl)-3-hydroxy-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate
CID 72740722
[(1R,5S,7R,8R,10S,11S,14S,15R)-5-[(1R)-1-bromo-2-hydroxyethyl]-8,11-dihydroxy-1,5-dimethyl-15-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl] acetate
CID 15385757
[2-[(1S,5R,7S,8S,10R,11R,14R,15S)-15-acetyloxy-8,11-dihydroxy-1,5-dimethyl-5-tetracyclo[8.6.0.02,7.011,14]hexadec-2-enyl]-2-bromoethyl] acetate
CID 22832355
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate
CID 11043766
[(3S,6S,10S,13S,17E)-6-acetyloxy-10,13-dimethyl-17-(1-oxopropan-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922818
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
CID 23305099
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
CID 59748866

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate?
The IUPAC name of [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate (CID 163042394) is [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate.
What is the SMILES notation for [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate?
The canonical SMILES for [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate is CC(=O)OC1CC2(C)C3=CCC(C)(C4CO4)CC3C(O)CC2C2(CO)CC12.
What is the InChIKey of [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate?
The InChIKey is DGJXBEFZZQGODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(24)27-17-9-21(3)14-4-5-20(2,19-10-26-19)7-13(14)16(25)6-18(21)22(11-23)8-15(17)22/h4,13,15-19,23,25H,5-11H2,1-3H3.
What are the key properties of [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate?
[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate is sourced from PubChem (CID 163042394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).