(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid

C21H24ClO9P — CID 130296570

IUPAC(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid
SMILESCOC1(c2ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H24ClO9P/c1-28-21(20(30-31-21)14-7-11-6-12(9-14)10-15(20)8-11)16-4-2-13(3-5-17(23)24)19(18(16)22)29-32(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+
InChIKeyRVDGGMJBUHVRQB-HWKANZROSA-N
MW486.84 g/mol
LogP3.87
Rot. Bonds6

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

(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid (PubChem CID 130296570) has the molecular formula C21H24ClO9P and a molecular weight of 486.84 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid
PubChem CID130296570
Molecular FormulaC21H24ClO9P
Molecular Weight486.84 g/mol
Exact Mass486.08
IUPAC Name(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid
SMILESCOC1(c2ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H24ClO9P/c1-28-21(20(30-31-21)14-7-11-6-12(9-14)10-15(20)8-11)16-4-2-13(3-5-17(23)24)19(18(16)22)29-32(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+
InChIKeyRVDGGMJBUHVRQB-HWKANZROSA-N
XLogP3.87
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid (CID 130296570) is (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid is COC1(c2ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c2Cl)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid?
The InChIKey is RVDGGMJBUHVRQB-HWKANZROSA-N. The full InChI is InChI=1S/C21H24ClO9P/c1-28-21(20(30-31-21)14-7-11-6-12(9-14)10-15(20)8-11)16-4-2-13(3-5-17(23)24)19(18(16)22)29-32(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+.
What are the key properties of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid has a molecular weight of 486.84 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-phosphonooxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 130296570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).