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

C34H38ClNO10 — CID 139518918

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

(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 139518918) has the molecular formula C34H38ClNO10 and a molecular weight of 656.13 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 139518918
• Molecular Formula: C34H38ClNO10
• Molecular Weight: 656.13 g/mol
• Exact Mass: 655.22
• IUPAC Name: (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
• SMILES: COC1(c2ccc(/C=C/C#N)c(OCc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C34H38ClNO10/c1-41-34(33(45-46-34)22-12-19-11-20(14-22)15-23(33)13-19)25-9-6-21(3-2-10-36)31(27(25)35)42-17-18-4-7-24(8-5-18)43-32-30(40)29(39)28(38)26(16-37)44-32/h2-9,19-20,22-23,26,28-30,32,37-40H,11-17H2,1H3/b3-2+
• InChIKey: JVRYRSZJUMGGGQ-NSCUHMNNSA-N
• XLogP: 3.59
• TPSA: 160.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.13
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (CID 139518918) is (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is COC1(c2ccc(/C=C/C#N)c(OCc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3.

What is the InChIKey of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?

The InChIKey is JVRYRSZJUMGGGQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H38ClNO10/c1-41-34(33(45-46-34)22-12-19-11-20(14-22)15-23(33)13-19)25-9-6-21(3-2-10-36)31(27(25)35)42-17-18-4-7-24(8-5-18)43-32-30(40)29(39)28(38)26(16-37)44-32/h2-9,19-20,22-23,26,28-30,32,37-40H,11-17H2,1H3/b3-2+.

What are the key properties of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?

(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile has a molecular weight of 656.13 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 139518918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).