(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C28H31ClO2 — CID 143758896

IUPAC(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(Cl)cc3C)[C@@H]2C1=O
InChIInChI=1S/C28H31ClO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-21(28(24)31-22)20-9-8-19(29)12-15(20)4/h8-12,21-22,24,26,28H,6-7,13H2,1-5H3/t21?,22?,24-,26-,28?/m0/s1
InChIKeyHCXHNNIPKCKZDQ-ULSVHZNBSA-N
MW435.01 g/mol
LogP6.63
Rot. Bonds4

About (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 143758896) has the molecular formula C28H31ClO2 and a molecular weight of 435.01 g/mol. Its IUPAC name is (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID143758896
Molecular FormulaC28H31ClO2
Molecular Weight435.01 g/mol
Exact Mass434.20
IUPAC Name(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(Cl)cc3C)[C@@H]2C1=O
InChIInChI=1S/C28H31ClO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-21(28(24)31-22)20-9-8-19(29)12-15(20)4/h8-12,21-22,24,26,28H,6-7,13H2,1-5H3/t21?,22?,24-,26-,28?/m0/s1
InChIKeyHCXHNNIPKCKZDQ-ULSVHZNBSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 143758896) is (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1cc(C)cc(CC)c1C1=C(C)[C@@H]2C3OC(CC3c3ccc(Cl)cc3C)[C@@H]2C1=O.
What is the InChIKey of (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is HCXHNNIPKCKZDQ-ULSVHZNBSA-N. The full InChI is InChI=1S/C28H31ClO2/c1-6-17-10-14(3)11-18(7-2)25(17)23-16(5)24-26(27(23)30)22-13-21(28(24)31-22)20-9-8-19(29)12-15(20)4/h8-12,21-22,24,26,28H,6-7,13H2,1-5H3/t21?,22?,24-,26-,28?/m0/s1.
What are the key properties of (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 435.01 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 143758896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).