(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one

C21H18O5S — CID 42624509

IUPAC(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1OC(=O)C[C@H]1O[C@@H]2c1cccs1
InChIInChI=1S/C21H18O5S/c1-23-18-11-6-3-4-7-12(11)19(24-2)17-16(18)20-13(10-15(22)26-20)25-21(17)14-8-5-9-27-14/h3-9,13,20-21H,10H2,1-2H3/t13-,20+,21-/m1/s1
InChIKeyKBIHQHPGQZHSRV-HBUDHLSFSA-N
MW382.44 g/mol
LogP4.39
Rot. Bonds3

About (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one

(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one (PubChem CID 42624509) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one.

Molecular Properties

Compound Name(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
PubChem CID42624509
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1OC(=O)C[C@H]1O[C@@H]2c1cccs1
InChIInChI=1S/C21H18O5S/c1-23-18-11-6-3-4-7-12(11)19(24-2)17-16(18)20-13(10-15(22)26-20)25-21(17)14-8-5-9-27-14/h3-9,13,20-21H,10H2,1-2H3/t13-,20+,21-/m1/s1
InChIKeyKBIHQHPGQZHSRV-HBUDHLSFSA-N
XLogP4.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one?
The IUPAC name of (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one (CID 42624509) is (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one.
What is the SMILES notation for (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one?
The canonical SMILES for (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one is COc1c2c(c(OC)c3ccccc13)[C@H]1OC(=O)C[C@H]1O[C@@H]2c1cccs1.
What is the InChIKey of (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one?
The InChIKey is KBIHQHPGQZHSRV-HBUDHLSFSA-N. The full InChI is InChI=1S/C21H18O5S/c1-23-18-11-6-3-4-7-12(11)19(24-2)17-16(18)20-13(10-15(22)26-20)25-21(17)14-8-5-9-27-14/h3-9,13,20-21H,10H2,1-2H3/t13-,20+,21-/m1/s1.
What are the key properties of (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one?
(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one has a molecular weight of 382.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one is sourced from PubChem (CID 42624509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).