CID 20975332

C21H21NO5 — CID 20975332

IUPAC—
SMILESCC(=O)O[C]1C=C[C@H]2[C]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H21NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14,20H,8-10H2,1-3H3/t14-,20-,21-/m0/s1
InChIKeyYKIBXVIMUBSTMJ-WVFSVQOHSA-N
MW367.40 g/mol
LogP2.32
Rot. Bonds2

About CID 20975332

CID 20975332 (PubChem CID 20975332) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol.

Molecular Properties

Compound NameCID 20975332
PubChem CID20975332
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name—
SMILESCC(=O)O[C]1C=C[C@H]2[C]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H21NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14,20H,8-10H2,1-3H3/t14-,20-,21-/m0/s1
InChIKeyYKIBXVIMUBSTMJ-WVFSVQOHSA-N
XLogP2.32
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 157498719
5-O-[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-methyl pentanedioate
CID 20638298
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,7S,7aS,12bS)-3-methyl-7-oxaldehydoyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 155472662
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
(9-acetyloxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 631837
[(4R,4aR,7S,7aR,12bS)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 46783592
[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-11-tritio-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10496588
(3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 71776165
[(4R,4aS,7aR,12bS)-3-carbamoyl-4a-hydroxy-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 134844276

Frequently Asked Questions

What is the IUPAC name of CID 20975332?
The IUPAC name of CID 20975332 (CID 20975332) is not available.
What is the SMILES notation for CID 20975332?
The canonical SMILES for CID 20975332 is CC(=O)O[C]1C=C[C@H]2[C]3Cc4ccc(OC(C)=O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of CID 20975332?
The InChIKey is YKIBXVIMUBSTMJ-WVFSVQOHSA-N. The full InChI is InChI=1S/C21H21NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14,20H,8-10H2,1-3H3/t14-,20-,21-/m0/s1.
What are the key properties of CID 20975332?
CID 20975332 has a molecular weight of 367.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20975332 is sourced from PubChem (CID 20975332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).