(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione

C29H44O4 — CID 97298485

IUPAC(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione
SMILESCO[C@@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC
InChIInChI=1S/C29H44O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18,28-29H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+/t28-,29+/m1/s1
InChIKeyMDLQEORKYVBTDV-OZKQNUOHSA-N
MW456.67 g/mol
LogP7.02
Rot. Bonds13

About (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione

(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione (PubChem CID 97298485) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione
PubChem CID97298485
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Name(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione
SMILESCO[C@@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC
InChIInChI=1S/C29H44O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18,28-29H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+/t28-,29+/m1/s1
InChIKeyMDLQEORKYVBTDV-OZKQNUOHSA-N
XLogP7.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione?
The IUPAC name of (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione (CID 97298485) is (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione?
The canonical SMILES for (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione is CO[C@@H]1C(=O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1OC.
What is the InChIKey of (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione?
The InChIKey is MDLQEORKYVBTDV-OZKQNUOHSA-N. The full InChI is InChI=1S/C29H44O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18,28-29H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+/t28-,29+/m1/s1.
What are the key properties of (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione?
(5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione has a molecular weight of 456.67 g/mol, XLogP of 7.02, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-dimethoxy-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 97298485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).