(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol

C23H32O3Se — CID 15384864

IUPAC(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol
SMILESCC(C)[C@@H](O)C[C@H]([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H32O3Se/c1-17(2)21(24)14-22(27-20-12-8-5-9-13-20)23(25)18(3)15-26-16-19-10-6-4-7-11-19/h4-13,17-18,21-25H,14-16H2,1-3H3/t18-,21-,22-,23-/m0/s1
InChIKeyZBQWQNHFKWBBDH-QGQQZZQASA-N
MW435.47 g/mol
LogP3.43
Rot. Bonds11

About (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol

(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol (PubChem CID 15384864) has the molecular formula C23H32O3Se and a molecular weight of 435.47 g/mol. Its IUPAC name is (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol.

Molecular Properties

Compound Name(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol
PubChem CID15384864
Molecular FormulaC23H32O3Se
Molecular Weight435.47 g/mol
Exact Mass436.15
IUPAC Name(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol
SMILESCC(C)[C@@H](O)C[C@H]([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C23H32O3Se/c1-17(2)21(24)14-22(27-20-12-8-5-9-13-20)23(25)18(3)15-26-16-19-10-6-4-7-11-19/h4-13,17-18,21-25H,14-16H2,1-3H3/t18-,21-,22-,23-/m0/s1
InChIKeyZBQWQNHFKWBBDH-QGQQZZQASA-N
XLogP3.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol?
The IUPAC name of (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol (CID 15384864) is (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol.
What is the SMILES notation for (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol?
The canonical SMILES for (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol is CC(C)[C@@H](O)C[C@H]([Se]c1ccccc1)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol?
The InChIKey is ZBQWQNHFKWBBDH-QGQQZZQASA-N. The full InChI is InChI=1S/C23H32O3Se/c1-17(2)21(24)14-22(27-20-12-8-5-9-13-20)23(25)18(3)15-26-16-19-10-6-4-7-11-19/h4-13,17-18,21-25H,14-16H2,1-3H3/t18-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol?
(2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol has a molecular weight of 435.47 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6S)-2,7-dimethyl-1-phenylmethoxy-4-phenylselanyloctane-3,6-diol is sourced from PubChem (CID 15384864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).