(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione

C31H48O3 — CID 155804549

IUPAC(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
SMILESC/C(=C\C[C@]1(O)C(=O)c2ccccc2C(=O)[C@@H]1C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26-,31+/m0/s1
InChIKeyOOJSROHRRKVBFW-QDAIGQITSA-N
MW468.72 g/mol
LogP8.21
Rot. Bonds14

About (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione

(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione (PubChem CID 155804549) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
PubChem CID155804549
Molecular FormulaC31H48O3
Molecular Weight468.72 g/mol
Exact Mass468.36
IUPAC Name(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
SMILESC/C(=C\C[C@]1(O)C(=O)c2ccccc2C(=O)[C@@H]1C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C
InChIInChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26-,31+/m0/s1
InChIKeyOOJSROHRRKVBFW-QDAIGQITSA-N
XLogP8.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The IUPAC name of (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione (CID 155804549) is (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione.
What is the SMILES notation for (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The canonical SMILES for (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione is C/C(=C\C[C@]1(O)C(=O)c2ccccc2C(=O)[C@@H]1C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C.
What is the InChIKey of (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
The InChIKey is OOJSROHRRKVBFW-QDAIGQITSA-N. The full InChI is InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26-,31+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione?
(2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione has a molecular weight of 468.72 g/mol, XLogP of 8.21, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-2-methyl-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione is sourced from PubChem (CID 155804549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).