(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C26H26Cl2O7 — CID 58305168

IUPAC(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(OCc3ccc(Cl)c(Cl)c3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C26H26Cl2O7/c1-14-6-9-22(30)25(32)21(29)5-3-4-17-11-18(12-23(31)24(17)26(33)35-15(14)2)34-13-16-7-8-19(27)20(28)10-16/h3-4,6-12,14-15,21,25,29,31-32H,5,13H2,1-2H3/b4-3+,9-6-/t14-,15-,21-,25-/m0/s1
InChIKeyWVZJBKVQHTXHNN-ZOIWPNEPSA-N
MW521.39 g/mol
LogP4.72
Rot. Bonds3

About (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58305168) has the molecular formula C26H26Cl2O7 and a molecular weight of 521.39 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58305168
Molecular FormulaC26H26Cl2O7
Molecular Weight521.39 g/mol
Exact Mass520.11
IUPAC Name(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1OC(=O)c2c(O)cc(OCc3ccc(Cl)c(Cl)c3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C
InChIInChI=1S/C26H26Cl2O7/c1-14-6-9-22(30)25(32)21(29)5-3-4-17-11-18(12-23(31)24(17)26(33)35-15(14)2)34-13-16-7-8-19(27)20(28)10-16/h3-4,6-12,14-15,21,25,29,31-32H,5,13H2,1-2H3/b4-3+,9-6-/t14-,15-,21-,25-/m0/s1
InChIKeyWVZJBKVQHTXHNN-ZOIWPNEPSA-N
XLogP4.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58305168) is (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1OC(=O)c2c(O)cc(OCc3ccc(Cl)c(Cl)c3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H]1C.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is WVZJBKVQHTXHNN-ZOIWPNEPSA-N. The full InChI is InChI=1S/C26H26Cl2O7/c1-14-6-9-22(30)25(32)21(29)5-3-4-17-11-18(12-23(31)24(17)26(33)35-15(14)2)34-13-16-7-8-19(27)20(28)10-16/h3-4,6-12,14-15,21,25,29,31-32H,5,13H2,1-2H3/b4-3+,9-6-/t14-,15-,21-,25-/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 521.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58305168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).