methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate

C35H41ClO12 — CID 147878555

IUPACmethyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1
InChIInChI=1S/C35H41ClO12/c1-42-27(38)10-6-21-5-9-25(35(43-2)34(47-48-35)22-12-19-11-20(14-22)15-23(34)13-19)28(36)32(21)44-17-18-3-7-24(8-4-18)45-33-31(41)30(40)29(39)26(16-37)46-33/h3-10,19-20,22-23,26,29-31,33,37,39-41H,11-17H2,1-2H3/b10-6+/t19?,20?,22?,23?,26?,29-,30?,31?,33+,34?,35?/m0/s1
InChIKeyHZZJZFXPTVUNFV-AMXAHDJISA-N
MW689.15 g/mol
LogP3.24
Rot. Bonds10

About methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 147878555) has the molecular formula C35H41ClO12 and a molecular weight of 689.15 g/mol. Its IUPAC name is methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
PubChem CID147878555
Molecular FormulaC35H41ClO12
Molecular Weight689.15 g/mol
Exact Mass688.23
IUPAC Namemethyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1
InChIInChI=1S/C35H41ClO12/c1-42-27(38)10-6-21-5-9-25(35(43-2)34(47-48-35)22-12-19-11-20(14-22)15-23(34)13-19)28(36)32(21)44-17-18-3-7-24(8-4-18)45-33-31(41)30(40)29(39)26(16-37)46-33/h3-10,19-20,22-23,26,29-31,33,37,39-41H,11-17H2,1-2H3/b10-6+/t19?,20?,22?,23?,26?,29-,30?,31?,33+,34?,35?/m0/s1
InChIKeyHZZJZFXPTVUNFV-AMXAHDJISA-N
XLogP3.24
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.15
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate (CID 147878555) is methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c(Cl)c1OCc1ccc(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)cc1.
What is the InChIKey of methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is HZZJZFXPTVUNFV-AMXAHDJISA-N. The full InChI is InChI=1S/C35H41ClO12/c1-42-27(38)10-6-21-5-9-25(35(43-2)34(47-48-35)22-12-19-11-20(14-22)15-23(34)13-19)28(36)32(21)44-17-18-3-7-24(8-4-18)45-33-31(41)30(40)29(39)26(16-37)46-33/h3-10,19-20,22-23,26,29-31,33,37,39-41H,11-17H2,1-2H3/b10-6+/t19?,20?,22?,23?,26?,29-,30?,31?,33+,34?,35?/m0/s1.
What are the key properties of methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 689.15 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 147878555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).