(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one

C35H41ClO12 — CID 153433278

IUPAC(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
SMILESCOC1(c2ccc(/C=C/C(=O)CO)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C35H41ClO12/c1-43-35(34(47-48-35)22-11-19-10-20(13-22)14-23(34)12-19)26-9-5-21(4-6-24(39)15-37)32(28(26)36)44-17-18-2-7-25(8-3-18)45-33-31(42)30(41)29(40)27(16-38)46-33/h2-9,19-20,22-23,27,29-31,33,37-38,40-42H,10-17H2,1H3/b6-4+/t19?,20?,22?,23?,27?,29-,30-,31?,33+,34?,35?/m0/s1
InChIKeySADPRIAAGCGCDM-YUBLWHTNSA-N
MW689.15 g/mol
LogP2.63
Rot. Bonds11

About (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 153433278) has the molecular formula C35H41ClO12 and a molecular weight of 689.15 g/mol. Its IUPAC name is (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID153433278
Molecular FormulaC35H41ClO12
Molecular Weight689.15 g/mol
Exact Mass688.23
IUPAC Name(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one
SMILESCOC1(c2ccc(/C=C/C(=O)CO)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C35H41ClO12/c1-43-35(34(47-48-35)22-11-19-10-20(13-22)14-23(34)12-19)26-9-5-21(4-6-24(39)15-37)32(28(26)36)44-17-18-2-7-25(8-3-18)45-33-31(42)30(41)29(40)27(16-38)46-33/h2-9,19-20,22-23,27,29-31,33,37-38,40-42H,10-17H2,1H3/b6-4+/t19?,20?,22?,23?,27?,29-,30-,31?,33+,34?,35?/m0/s1
InChIKeySADPRIAAGCGCDM-YUBLWHTNSA-N
XLogP2.63
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[[4-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzaldehyde
CID 139518906
(E)-3-[3-chloro-4-[methoxy-(6-oxo-2-adamantylidene)methyl]-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoic acid
CID 177323880
(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176977167
2-[2-[(E)-2-[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]chromen-4-ylidene]propanedinitrile
CID 177409592
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571
(2S,4S,5S)-2-[2-chloro-5-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59429144
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]-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
CID 147795138
2-[5-(1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl)-2-ethylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89182747
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one (CID 153433278) is (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one is COC1(c2ccc(/C=C/C(=O)CO)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is SADPRIAAGCGCDM-YUBLWHTNSA-N. The full InChI is InChI=1S/C35H41ClO12/c1-43-35(34(47-48-35)22-11-19-10-20(13-22)14-23(34)12-19)26-9-5-21(4-6-24(39)15-37)32(28(26)36)44-17-18-2-7-25(8-3-18)45-33-31(42)30(41)29(40)27(16-38)46-33/h2-9,19-20,22-23,27,29-31,33,37-38,40-42H,10-17H2,1H3/b6-4+/t19?,20?,22?,23?,27?,29-,30-,31?,33+,34?,35?/m0/s1.
What are the key properties of (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 689.15 g/mol, XLogP of 2.63, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 153433278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).