(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol

C21H35NO — CID 51351565

IUPAC(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol
SMILESCC[C@H](C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](Cc1ccccc1)NC
InChIInChI=1S/C21H35NO/c1-5-17(2)15-18(3)11-9-10-14-21(23)20(22-4)16-19-12-7-6-8-13-19/h6-9,11-13,17-18,20-23H,5,10,14-16H2,1-4H3/b11-9+/t17-,18+,20+,21+/m0/s1
InChIKeyOSYKHOHOQPEONM-VZBQIFOISA-N
MW317.52 g/mol
LogP4.59
Rot. Bonds11

About (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol

(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol (PubChem CID 51351565) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol.

Molecular Properties

Compound Name(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol
PubChem CID51351565
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol
SMILESCC[C@H](C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](Cc1ccccc1)NC
InChIInChI=1S/C21H35NO/c1-5-17(2)15-18(3)11-9-10-14-21(23)20(22-4)16-19-12-7-6-8-13-19/h6-9,11-13,17-18,20-23H,5,10,14-16H2,1-4H3/b11-9+/t17-,18+,20+,21+/m0/s1
InChIKeyOSYKHOHOQPEONM-VZBQIFOISA-N
XLogP4.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol?
The IUPAC name of (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol (CID 51351565) is (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol.
What is the SMILES notation for (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol?
The canonical SMILES for (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol is CC[C@H](C)C[C@H](C)/C=C/CC[C@@H](O)[C@@H](Cc1ccccc1)NC.
What is the InChIKey of (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol?
The InChIKey is OSYKHOHOQPEONM-VZBQIFOISA-N. The full InChI is InChI=1S/C21H35NO/c1-5-17(2)15-18(3)11-9-10-14-21(23)20(22-4)16-19-12-7-6-8-13-19/h6-9,11-13,17-18,20-23H,5,10,14-16H2,1-4H3/b11-9+/t17-,18+,20+,21+/m0/s1.
What are the key properties of (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol?
(E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol has a molecular weight of 317.52 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,8S,10S)-8,10-dimethyl-2-(methylamino)-1-phenyldodec-6-en-3-ol is sourced from PubChem (CID 51351565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).