4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol

C32H28O6 — CID 155559797

IUPAC4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol
SMILESCOc1ccc2c(c1)O[C@@]1(/C=C/c3ccc(O)cc3)c3ccc(OC)cc3O[C@H]2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C32H28O6/c1-35-24-11-13-26-29(18-24)38-32(16-15-20-3-7-22(33)8-4-20)27-14-12-25(36-2)19-30(27)37-31(26)28(32)17-21-5-9-23(34)10-6-21/h3-16,18-19,28,31,33-34H,17H2,1-2H3/b16-15+/t28-,31-,32+/m1/s1
InChIKeyHCVZWIDDQGDAAA-MKVGAFNPSA-N
MW508.57 g/mol
LogP6.41
Rot. Bonds6

About 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol

4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol (PubChem CID 155559797) has the molecular formula C32H28O6 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol
PubChem CID155559797
Molecular FormulaC32H28O6
Molecular Weight508.57 g/mol
Exact Mass508.19
IUPAC Name4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol
SMILESCOc1ccc2c(c1)O[C@@]1(/C=C/c3ccc(O)cc3)c3ccc(OC)cc3O[C@H]2[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C32H28O6/c1-35-24-11-13-26-29(18-24)38-32(16-15-20-3-7-22(33)8-4-20)27-14-12-25(36-2)19-30(27)37-31(26)28(32)17-21-5-9-23(34)10-6-21/h3-16,18-19,28,31,33-34H,17H2,1-2H3/b16-15+/t28-,31-,32+/m1/s1
InChIKeyHCVZWIDDQGDAAA-MKVGAFNPSA-N
XLogP6.41
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol?
The IUPAC name of 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol (CID 155559797) is 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol.
What is the SMILES notation for 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol?
The canonical SMILES for 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol is COc1ccc2c(c1)O[C@@]1(/C=C/c3ccc(O)cc3)c3ccc(OC)cc3O[C@H]2[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol?
The InChIKey is HCVZWIDDQGDAAA-MKVGAFNPSA-N. The full InChI is InChI=1S/C32H28O6/c1-35-24-11-13-26-29(18-24)38-32(16-15-20-3-7-22(33)8-4-20)27-14-12-25(36-2)19-30(27)37-31(26)28(32)17-21-5-9-23(34)10-6-21/h3-16,18-19,28,31,33-34H,17H2,1-2H3/b16-15+/t28-,31-,32+/m1/s1.
What are the key properties of 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol?
4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol has a molecular weight of 508.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9S,17R)-1-[(E)-2-(4-hydroxyphenyl)ethenyl]-5,13-dimethoxy-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]methyl]phenol is sourced from PubChem (CID 155559797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).