(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one

C22H29ClO6 — CID 91383880

IUPAC(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
SMILESCCCCOc1cc(O)c2c(c1Cl)C[C@@H](O)C=CCC[C@@H]1O[C@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C22H29ClO6/c1-3-4-9-27-19-12-16(25)20-15(21(19)23)11-14(24)7-5-6-8-17-18(29-17)10-13(2)28-22(20)26/h5,7,12-14,17-18,24-25H,3-4,6,8-11H2,1-2H3/t13-,14+,17+,18+/m1/s1
InChIKeyIULOJPRXFDMPIU-BODMPHMZSA-N
MW424.92 g/mol
LogP4.18
Rot. Bonds4

About (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one

(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one (PubChem CID 91383880) has the molecular formula C22H29ClO6 and a molecular weight of 424.92 g/mol. Its IUPAC name is (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one.

Molecular Properties

Compound Name(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
PubChem CID91383880
Molecular FormulaC22H29ClO6
Molecular Weight424.92 g/mol
Exact Mass424.17
IUPAC Name(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
SMILESCCCCOc1cc(O)c2c(c1Cl)C[C@@H](O)C=CCC[C@@H]1O[C@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C22H29ClO6/c1-3-4-9-27-19-12-16(25)20-15(21(19)23)11-14(24)7-5-6-8-17-18(29-17)10-13(2)28-22(20)26/h5,7,12-14,17-18,24-25H,3-4,6,8-11H2,1-2H3/t13-,14+,17+,18+/m1/s1
InChIKeyIULOJPRXFDMPIU-BODMPHMZSA-N
XLogP4.18
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R,6R,8R,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 101254439
(4R,6S,8R,10R)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one
CID 162974743
(4R,6S,8R,11E)-17,19-bis[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 59578208
(4R,6S,9E)-15-chloro-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),9,15,17-tetraene-2,12-dione
CID 45270834
(4S,6R,9R)-15-chloro-6,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 163049722
(4R,6R,8S,10S,11Z)-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 162917083
(4R,7Z)-15-chloro-6,9,10,16,18-pentahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraene-2,12-dione
CID 102366589
(4R,6S,8S,11E)-17,19-dihydroxy-4-propyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
CID 88571435
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
CID 44566247

Frequently Asked Questions

What is the IUPAC name of (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one?
The IUPAC name of (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one (CID 91383880) is (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one.
What is the SMILES notation for (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one?
The canonical SMILES for (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one is CCCCOc1cc(O)c2c(c1Cl)C[C@@H](O)C=CCC[C@@H]1O[C@H]1C[C@@H](C)OC2=O.
What is the InChIKey of (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one?
The InChIKey is IULOJPRXFDMPIU-BODMPHMZSA-N. The full InChI is InChI=1S/C22H29ClO6/c1-3-4-9-27-19-12-16(25)20-15(21(19)23)11-14(24)7-5-6-8-17-18(29-17)10-13(2)28-22(20)26/h5,7,12-14,17-18,24-25H,3-4,6,8-11H2,1-2H3/t13-,14+,17+,18+/m1/s1.
What are the key properties of (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one?
(4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one has a molecular weight of 424.92 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8S,13R)-17-butoxy-16-chloro-13,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one is sourced from PubChem (CID 91383880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).