[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate

C18H23ClO3 — CID 145474854

IUPAC[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
SMILESCC(=O)OCOc1ccc2c(c1)[C@]1(CCl)CCCCC1CC2
InChIInChI=1S/C18H23ClO3/c1-13(20)21-12-22-16-8-6-14-5-7-15-4-2-3-9-18(15,11-19)17(14)10-16/h6,8,10,15H,2-5,7,9,11-12H2,1H3/t15?,18-/m0/s1
InChIKeyWFJMGIVJKLUBMS-PKHIMPSTSA-N
MW322.83 g/mol
LogP4.20
Rot. Bonds4

About [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate

[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate (PubChem CID 145474854) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate.

Molecular Properties

Compound Name[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
PubChem CID145474854
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate
SMILESCC(=O)OCOc1ccc2c(c1)[C@]1(CCl)CCCCC1CC2
InChIInChI=1S/C18H23ClO3/c1-13(20)21-12-22-16-8-6-14-5-7-15-4-2-3-9-18(15,11-19)17(14)10-16/h6,8,10,15H,2-5,7,9,11-12H2,1H3/t15?,18-/m0/s1
InChIKeyWFJMGIVJKLUBMS-PKHIMPSTSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate with MolForge

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Related Compounds

[4b-[2-(methylamino)ethyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl] ethyl carbonate
CID 142456789
(4aR)-4a-ethyl-6-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene;ethane;ethyl N-ethylcarbamate;molecular hydrogen
CID 143961365
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 145474860
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
CID 144540190
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;butanedioic acid
CID 67519244
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopropanecarboxylate
CID 67519263
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
1-amino-7-ethoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 21491277
4b-[(4-hydroxyphenyl)methyl]-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-ol
CID 22747819

Frequently Asked Questions

What is the IUPAC name of [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate?
The IUPAC name of [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate (CID 145474854) is [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate.
What is the SMILES notation for [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate?
The canonical SMILES for [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate is CC(=O)OCOc1ccc2c(c1)[C@]1(CCl)CCCCC1CC2.
What is the InChIKey of [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate?
The InChIKey is WFJMGIVJKLUBMS-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-13(20)21-12-22-16-8-6-14-5-7-15-4-2-3-9-18(15,11-19)17(14)10-16/h6,8,10,15H,2-5,7,9,11-12H2,1H3/t15?,18-/m0/s1.
What are the key properties of [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate?
[(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate has a molecular weight of 322.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS)-4b-(chloromethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl]oxymethyl acetate is sourced from PubChem (CID 145474854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).