[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol

C39H28Br2O4 — CID 162498648

IUPAC[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol
SMILESOCc1ccc(/C=C\c2cc3cc(Br)ccc3c3c2OCOc2c(/C=C\c4ccc(CO)cc4)cc4cc(Br)ccc4c2-3)cc1
InChIInChI=1S/C39H28Br2O4/c40-32-13-15-34-30(19-32)17-28(11-9-24-1-5-26(21-42)6-2-24)38-36(34)37-35-16-14-33(41)20-31(35)18-29(39(37)45-23-44-38)12-10-25-3-7-27(22-43)8-4-25/h1-20,42-43H,21-23H2/b11-9-,12-10-
InChIKeyGKUIGRMNMDPYBW-HWAYABPNSA-N
MW720.46 g/mol
LogP10.24
Rot. Bonds6

About [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol

[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol (PubChem CID 162498648) has the molecular formula C39H28Br2O4 and a molecular weight of 720.46 g/mol. Its IUPAC name is [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol
PubChem CID162498648
Molecular FormulaC39H28Br2O4
Molecular Weight720.46 g/mol
Exact Mass718.04
IUPAC Name[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol
SMILESOCc1ccc(/C=C\c2cc3cc(Br)ccc3c3c2OCOc2c(/C=C\c4ccc(CO)cc4)cc4cc(Br)ccc4c2-3)cc1
InChIInChI=1S/C39H28Br2O4/c40-32-13-15-34-30(19-32)17-28(11-9-24-1-5-26(21-42)6-2-24)38-36(34)37-35-16-14-33(41)20-31(35)18-29(39(37)45-23-44-38)12-10-25-3-7-27(22-43)8-4-25/h1-20,42-43H,21-23H2/b11-9-,12-10-
InChIKeyGKUIGRMNMDPYBW-HWAYABPNSA-N
XLogP10.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.46
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol?
The IUPAC name of [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol (CID 162498648) is [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol.
What is the SMILES notation for [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol?
The canonical SMILES for [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol is OCc1ccc(/C=C\c2cc3cc(Br)ccc3c3c2OCOc2c(/C=C\c4ccc(CO)cc4)cc4cc(Br)ccc4c2-3)cc1.
What is the InChIKey of [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol?
The InChIKey is GKUIGRMNMDPYBW-HWAYABPNSA-N. The full InChI is InChI=1S/C39H28Br2O4/c40-32-13-15-34-30(19-32)17-28(11-9-24-1-5-26(21-42)6-2-24)38-36(34)37-35-16-14-33(41)20-31(35)18-29(39(37)45-23-44-38)12-10-25-3-7-27(22-43)8-4-25/h1-20,42-43H,21-23H2/b11-9-,12-10-.
What are the key properties of [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol?
[4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol has a molecular weight of 720.46 g/mol, XLogP of 10.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-[6,20-dibromo-16-[(Z)-2-[4-(hydroxymethyl)phenyl]ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-10-yl]ethenyl]phenyl]methanol is sourced from PubChem (CID 162498648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).