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

C21H23ClO6 — CID 146618731

IUPAC(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
SMILESCOC1(c2ccc(/C=C/C(=O)O)c(O)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H23ClO6/c1-26-21(16-4-2-13(3-5-17(23)24)19(25)18(16)22)20(27-28-21)14-7-11-6-12(9-14)10-15(20)8-11/h2-5,11-12,14-15,25H,6-10H2,1H3,(H,23,24)/b5-3+
InChIKeyOHVPAQBOGCNLEI-HWKANZROSA-N
MW406.86 g/mol
LogP4.10
Rot. Bonds4

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

(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid (PubChem CID 146618731) has the molecular formula C21H23ClO6 and a molecular weight of 406.86 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
PubChem CID146618731
Molecular FormulaC21H23ClO6
Molecular Weight406.86 g/mol
Exact Mass406.12
IUPAC Name(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
SMILESCOC1(c2ccc(/C=C/C(=O)O)c(O)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C21H23ClO6/c1-26-21(16-4-2-13(3-5-17(23)24)19(25)18(16)22)20(27-28-21)14-7-11-6-12(9-14)10-15(20)8-11/h2-5,11-12,14-15,25H,6-10H2,1H3,(H,23,24)/b5-3+
InChIKeyOHVPAQBOGCNLEI-HWKANZROSA-N
XLogP4.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-chloro-2-[[4-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyphenyl]methoxy]-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate
CID 162454386
6-chloro-7-hydroxy-5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)chromen-2-one
CID 158028278
3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
CID 167612934
2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159927573
3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-5-formyl-2-hydroxyphenyl]prop-2-enoic acid;(E)-3-[5-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]chromen-2-yl]ethenyl]-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid;2-(2-methylchromen-4-ylidene)propanedinitrile
CID 162257895
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol
CID 139518922
methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate
CID 142478896
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid
CID 130296573
methane;tris(3-methoxycarbonyl-5-methylphenolate);3'-methoxy-3'-(3-methoxy-5-methylphenyl)spiro[adamantane-2,4'-dioxetane];3'-methoxy-3'-[3-methoxy-4-[(E)-prop-1-enyl]phenyl]spiro[adamantane-2,4'-dioxetane];vanadium
CID 163819737

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid (CID 146618731) is (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid is COC1(c2ccc(/C=C/C(=O)O)c(O)c2Cl)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
The InChIKey is OHVPAQBOGCNLEI-HWKANZROSA-N. The full InChI is InChI=1S/C21H23ClO6/c1-26-21(16-4-2-13(3-5-17(23)24)19(25)18(16)22)20(27-28-21)14-7-11-6-12(9-14)10-15(20)8-11/h2-5,11-12,14-15,25H,6-10H2,1H3,(H,23,24)/b5-3+.
What are the key properties of (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid has a molecular weight of 406.86 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 146618731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).