(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid

C21H26Cl2O3S — CID 134504412

IUPAC(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(S(=O)O)c(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2O3S/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(22)16(23)19(27(24)25)18(12)26-17(11)15/h10-11,14H,5-9H2,1-4H3,(H,24,25)/t11?,14-,21-/m1/s1
InChIKeyMEKQVGVVUYBXFS-RFSUUAOQSA-N
MW429.41 g/mol
LogP7.30
Rot. Bonds1

About (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid

(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid (PubChem CID 134504412) has the molecular formula C21H26Cl2O3S and a molecular weight of 429.41 g/mol. Its IUPAC name is (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid.

Molecular Properties

Compound Name(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid
PubChem CID134504412
Molecular FormulaC21H26Cl2O3S
Molecular Weight429.41 g/mol
Exact Mass428.10
IUPAC Name(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid
SMILESCC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(S(=O)O)c(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2O3S/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(22)16(23)19(27(24)25)18(12)26-17(11)15/h10-11,14H,5-9H2,1-4H3,(H,24,25)/t11?,14-,21-/m1/s1
InChIKeyMEKQVGVVUYBXFS-RFSUUAOQSA-N
XLogP7.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid?
The IUPAC name of (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid (CID 134504412) is (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid.
What is the SMILES notation for (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid?
The canonical SMILES for (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid is CC1CC[C@@H]2C(C)(C)CCC[C@@]2(C)c2c1oc1c(S(=O)O)c(Cl)c(Cl)cc21.
What is the InChIKey of (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid?
The InChIKey is MEKQVGVVUYBXFS-RFSUUAOQSA-N. The full InChI is InChI=1S/C21H26Cl2O3S/c1-11-6-7-14-20(2,3)8-5-9-21(14,4)15-12-10-13(22)16(23)19(27(24)25)18(12)26-17(11)15/h10-11,14H,5-9H2,1-4H3,(H,24,25)/t11?,14-,21-/m1/s1.
What are the key properties of (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid?
(2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid has a molecular weight of 429.41 g/mol, XLogP of 7.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-15,16-dichloro-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-sulfinic acid is sourced from PubChem (CID 134504412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).