(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

C20H21ClO6 — CID 91459722

IUPAC(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C20H21ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyIXYWHKVYGVAWAE-UGFHNGPFSA-N
MW392.84 g/mol
LogP3.30
Rot. Bonds2

About (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (PubChem CID 91459722) has the molecular formula C20H21ClO6 and a molecular weight of 392.84 g/mol. Its IUPAC name is (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.

Molecular Properties

Compound Name(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
PubChem CID91459722
Molecular FormulaC20H21ClO6
Molecular Weight392.84 g/mol
Exact Mass392.10
IUPAC Name(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILESCOc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@H]1C[C@@H](C)OC2=O
InChIInChI=1S/C20H21ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-,14+,15+/m1/s1
InChIKeyIXYWHKVYGVAWAE-UGFHNGPFSA-N
XLogP3.30
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The IUPAC name of (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione (CID 91459722) is (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione.
What is the SMILES notation for (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The canonical SMILES for (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is COc1cc(OC)c2c(c1Cl)CC(=O)C=CC=C[C@@H]1O[C@H]1C[C@@H](C)OC2=O.
What is the InChIKey of (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
The InChIKey is IXYWHKVYGVAWAE-UGFHNGPFSA-N. The full InChI is InChI=1S/C20H21ClO6/c1-11-8-15-14(27-15)7-5-4-6-12(22)9-13-18(20(23)26-11)16(24-2)10-17(25-3)19(13)21/h4-7,10-11,14-15H,8-9H2,1-3H3/t11-,14+,15+/m1/s1.
What are the key properties of (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione?
(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione has a molecular weight of 392.84 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione is sourced from PubChem (CID 91459722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).