dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate

C22H20NO7- — CID 163132181

IUPACdimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1C2(c1ccccc1)N([O-])O
InChIInChI=1S/C22H20NO7/c1-29-20(25)15-17-13-10-6-7-11-14(13)18(16(19(15)24)21(26)30-2)22(17,23(27)28)12-8-4-3-5-9-12/h3-11,15-18,27H,1-2H3/q-1/t15-,16+,17-,18-,22?/m1/s1
InChIKeyKECRXVATDXJRHB-YULKMRLRSA-N
MW410.40 g/mol
LogP2.11
Rot. Bonds4

About dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate

dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate (PubChem CID 163132181) has the molecular formula C22H20NO7- and a molecular weight of 410.40 g/mol. Its IUPAC name is dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate
PubChem CID163132181
Molecular FormulaC22H20NO7-
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Namedimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1C2(c1ccccc1)N([O-])O
InChIInChI=1S/C22H20NO7/c1-29-20(25)15-17-13-10-6-7-11-14(13)18(16(19(15)24)21(26)30-2)22(17,23(27)28)12-8-4-3-5-9-12/h3-11,15-18,27H,1-2H3/q-1/t15-,16+,17-,18-,22?/m1/s1
InChIKeyKECRXVATDXJRHB-YULKMRLRSA-N
XLogP2.11
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate?
The IUPAC name of dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate (CID 163132181) is dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate is COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2c3ccccc3[C@H]1C2(c1ccccc1)N([O-])O.
What is the InChIKey of dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate?
The InChIKey is KECRXVATDXJRHB-YULKMRLRSA-N. The full InChI is InChI=1S/C22H20NO7/c1-29-20(25)15-17-13-10-6-7-11-14(13)18(16(19(15)24)21(26)30-2)22(17,23(27)28)12-8-4-3-5-9-12/h3-11,15-18,27H,1-2H3/q-1/t15-,16+,17-,18-,22?/m1/s1.
What are the key properties of dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate?
dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate has a molecular weight of 410.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8S,9S,11R)-12-[hydroxy(oxido)amino]-10-oxo-12-phenyltricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9,11-dicarboxylate is sourced from PubChem (CID 163132181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).