(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

C21H23NO4 — CID 142109066

IUPAC(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESN[C@@H]1CC(=O)CCc2c(OC[C@@H]3CO3)ccc(OCc3ccccc3)c21
InChIInChI=1S/C21H23NO4/c22-18-10-15(23)6-7-17-19(26-13-16-12-24-16)8-9-20(21(17)18)25-11-14-4-2-1-3-5-14/h1-5,8-9,16,18H,6-7,10-13,22H2/t16-,18+/m0/s1
InChIKeyONFLWNLVNGZMRS-FUHWJXTLSA-N
MW353.42 g/mol
LogP2.95
Rot. Bonds6

About (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one

(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (PubChem CID 142109066) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
PubChem CID142109066
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
SMILESN[C@@H]1CC(=O)CCc2c(OC[C@@H]3CO3)ccc(OCc3ccccc3)c21
InChIInChI=1S/C21H23NO4/c22-18-10-15(23)6-7-17-19(26-13-16-12-24-16)8-9-20(21(17)18)25-11-14-4-2-1-3-5-14/h1-5,8-9,16,18H,6-7,10-13,22H2/t16-,18+/m0/s1
InChIKeyONFLWNLVNGZMRS-FUHWJXTLSA-N
XLogP2.95
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one (CID 142109066) is (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is N[C@@H]1CC(=O)CCc2c(OC[C@@H]3CO3)ccc(OCc3ccccc3)c21.
What is the InChIKey of (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is ONFLWNLVNGZMRS-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H23NO4/c22-18-10-15(23)6-7-17-19(26-13-16-12-24-16)8-9-20(21(17)18)25-11-14-4-2-1-3-5-14/h1-5,8-9,16,18H,6-7,10-13,22H2/t16-,18+/m0/s1.
What are the key properties of (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one?
(5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 353.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-amino-1-[[(2S)-oxiran-2-yl]methoxy]-4-phenylmethoxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 142109066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).