(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid

C23H28ClO11P — CID 146617928

IUPAC(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
SMILESCOOP(=O)(OOC)Oc1c(/C=C/C(=O)O)ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1Cl
InChIInChI=1S/C23H28ClO11P/c1-28-23(22(32-33-23)16-9-13-8-14(11-16)12-17(22)10-13)18-6-4-15(5-7-19(25)26)21(20(18)24)31-36(27,34-29-2)35-30-3/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,25,26)/b7-5+
InChIKeyYFKRHFYOAFKZBG-FNORWQNLSA-N
MW546.89 g/mol
LogP5.04
Rot. Bonds10

About (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid

(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid (PubChem CID 146617928) has the molecular formula C23H28ClO11P and a molecular weight of 546.89 g/mol. Its IUPAC name is (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
PubChem CID146617928
Molecular FormulaC23H28ClO11P
Molecular Weight546.89 g/mol
Exact Mass546.11
IUPAC Name(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
SMILESCOOP(=O)(OOC)Oc1c(/C=C/C(=O)O)ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1Cl
InChIInChI=1S/C23H28ClO11P/c1-28-23(22(32-33-23)16-9-13-8-14(11-16)12-17(22)10-13)18-6-4-15(5-7-19(25)26)21(20(18)24)31-36(27,34-29-2)35-30-3/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,25,26)/b7-5+
InChIKeyYFKRHFYOAFKZBG-FNORWQNLSA-N
XLogP5.04
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid (CID 146617928) is (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid is COOP(=O)(OOC)Oc1c(/C=C/C(=O)O)ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1Cl.
What is the InChIKey of (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The InChIKey is YFKRHFYOAFKZBG-FNORWQNLSA-N. The full InChI is InChI=1S/C23H28ClO11P/c1-28-23(22(32-33-23)16-9-13-8-14(11-16)12-17(22)10-13)18-6-4-15(5-7-19(25)26)21(20(18)24)31-36(27,34-29-2)35-30-3/h4-7,13-14,16-17H,8-12H2,1-3H3,(H,25,26)/b7-5+.
What are the key properties of (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid has a molecular weight of 546.89 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bis(methylperoxy)phosphoryloxy-3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 146617928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).