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

C34H38ClNO10 — CID 130296685

IUPAC(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOC1(c2ccc(/C=C/C#N)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=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+/t19?,20?,22?,23?,26?,28-,29?,30-,32+,33?,34?/m0/s1
InChIKeyJVRYRSZJUMGGGQ-WRHWOSBTSA-N
MW656.13 g/mol
LogP3.59
Rot. Bonds9

About (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 130296685) 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-[(2S,3S,5R)-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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
PubChem CID130296685
Molecular FormulaC34H38ClNO10
Molecular Weight656.13 g/mol
Exact Mass655.22
IUPAC Name(E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile
SMILESCOC1(c2ccc(/C=C/C#N)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)cc3)c2Cl)OOC12C1CC3CC(C1)CC2C3
InChIInChI=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+/t19?,20?,22?,23?,26?,28-,29?,30-,32+,33?,34?/m0/s1
InChIKeyJVRYRSZJUMGGGQ-WRHWOSBTSA-N
XLogP3.59
TPSA160.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.13
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile (CID 130296685) is (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-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-[(2S,3S,5R)-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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is COC1(c2ccc(/C=C/C#N)c(OCc3ccc(O[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile?
The InChIKey is JVRYRSZJUMGGGQ-WRHWOSBTSA-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+/t19?,20?,22?,23?,26?,28-,29?,30-,32+,33?,34?/m0/s1.
What are the key properties of (E)-3-[3-chloro-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-[[4-[(2S,3S,5R)-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-[(2S,3S,5R)-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-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 130296685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).