(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde

C20H13ClO4 — CID 10338121

IUPAC(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde
SMILESO=C[C@H]1[C@@H]2c3oc4ccc(Cl)cc4c(=O)c3O[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C20H13ClO4/c21-11-6-7-14-12(8-11)17(23)20-19(24-14)16-13(9-22)15(16)18(25-20)10-4-2-1-3-5-10/h1-9,13,15-16,18H/t13-,15-,16+,18+/m1/s1
InChIKeyMCSPFWLVSSXMKS-KBEGMRNHSA-N
MW352.77 g/mol
LogP4.11
Rot. Bonds2

About (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde

(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde (PubChem CID 10338121) has the molecular formula C20H13ClO4 and a molecular weight of 352.77 g/mol. Its IUPAC name is (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde.

Molecular Properties

Compound Name(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde
PubChem CID10338121
Molecular FormulaC20H13ClO4
Molecular Weight352.77 g/mol
Exact Mass352.05
IUPAC Name(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde
SMILESO=C[C@H]1[C@@H]2c3oc4ccc(Cl)cc4c(=O)c3O[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C20H13ClO4/c21-11-6-7-14-12(8-11)17(23)20-19(24-14)16-13(9-22)15(16)18(25-20)10-4-2-1-3-5-10/h1-9,13,15-16,18H/t13-,15-,16+,18+/m1/s1
InChIKeyMCSPFWLVSSXMKS-KBEGMRNHSA-N
XLogP4.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde with MolForge

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Related Compounds

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CID 102287347
(11R,15S,16R)-5-chloro-16-methyl-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one
CID 102287339
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Frequently Asked Questions

What is the IUPAC name of (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde?
The IUPAC name of (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde (CID 10338121) is (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde.
What is the SMILES notation for (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde?
The canonical SMILES for (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde is O=C[C@H]1[C@@H]2c3oc4ccc(Cl)cc4c(=O)c3O[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde?
The InChIKey is MCSPFWLVSSXMKS-KBEGMRNHSA-N. The full InChI is InChI=1S/C20H13ClO4/c21-11-6-7-14-12(8-11)17(23)20-19(24-14)16-13(9-22)15(16)18(25-20)10-4-2-1-3-5-10/h1-9,13,15-16,18H/t13-,15-,16+,18+/m1/s1.
What are the key properties of (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde?
(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde has a molecular weight of 352.77 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde is sourced from PubChem (CID 10338121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).