[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid

C21H24N2O7 — CID 68709308

IUPAC[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]2N(CCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-21(2)19(24)18(22(20(25)26)10-9-13-7-5-4-6-8-13)14-11-17(29-3)15(23(27)28)12-16(14)30-21/h4-8,11-12,18-19,24H,9-10H2,1-3H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyKYTAYCGXZXZNCB-RBUKOAKNSA-N
MW416.43 g/mol
LogP3.40
Rot. Bonds6

About [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid

[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid (PubChem CID 68709308) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
PubChem CID68709308
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
SMILESCOc1cc2c(cc1[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]2N(CCc1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O7/c1-21(2)19(24)18(22(20(25)26)10-9-13-7-5-4-6-8-13)14-11-17(29-3)15(23(27)28)12-16(14)30-21/h4-8,11-12,18-19,24H,9-10H2,1-3H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyKYTAYCGXZXZNCB-RBUKOAKNSA-N
XLogP3.40
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid?
The IUPAC name of [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid (CID 68709308) is [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid.
What is the SMILES notation for [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid?
The canonical SMILES for [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid is COc1cc2c(cc1[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]2N(CCc1ccccc1)C(=O)O.
What is the InChIKey of [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid?
The InChIKey is KYTAYCGXZXZNCB-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-21(2)19(24)18(22(20(25)26)10-9-13-7-5-4-6-8-13)14-11-17(29-3)15(23(27)28)12-16(14)30-21/h4-8,11-12,18-19,24H,9-10H2,1-3H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid?
[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid has a molecular weight of 416.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid is sourced from PubChem (CID 68709308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).