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

C35H42ClO15P — CID 162454386

About 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

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 (PubChem CID 162454386) has the molecular formula C35H42ClO15P and a molecular weight of 769.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162454386
• Molecular Formula: C35H42ClO15P
• Molecular Weight: 769.13 g/mol
• Exact Mass: 768.19
• IUPAC Name: 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
• SMILES: COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(OP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C35H42ClO15P/c1-45-25(37)10-6-20-5-9-24(35(46-2)34(50-51-35)21-12-18-11-19(14-21)15-22(34)13-18)26(36)32(20)47-16-17-3-7-23(8-4-17)48-52(43,44)49-33-30(41)28(39)27(38)29(40)31(33)42/h3-10,18-19,21-22,27-31,33,38-42H,11-16H2,1-2H3,(H,43,44)/b10-6+/t18?,19?,21?,22?,27?,28-,29+,30-,31-,33?,34?,35?/m1/s1
• InChIKey: HLIIWOAXHUEEQY-ZZODTKHRSA-N
• XLogP: 2.74
• TPSA: 220.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.13
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(OP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of 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?

The InChIKey is HLIIWOAXHUEEQY-ZZODTKHRSA-N. The full InChI is InChI=1S/C35H42ClO15P/c1-45-25(37)10-6-20-5-9-24(35(46-2)34(50-51-35)21-12-18-11-19(14-21)15-22(34)13-18)26(36)32(20)47-16-17-3-7-23(8-4-17)48-52(43,44)49-33-30(41)28(39)27(38)29(40)31(33)42/h3-10,18-19,21-22,27-31,33,38-42H,11-16H2,1-2H3,(H,43,44)/b10-6+/t18?,19?,21?,22?,27?,28-,29+,30-,31-,33?,34?,35?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 769.13 g/mol, XLogP of 2.74, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162454386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).