(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane

C20H27P — CID 141152904

IUPAC(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane
SMILESC[C@H]1CC[C@H](C)P1C1=C(\c2ccccc2)CCCC/C=C\1
InChIInChI=1S/C20H27P/c1-16-14-15-17(2)21(16)20-13-9-4-3-8-12-19(20)18-10-6-5-7-11-18/h5-7,9-11,13,16-17H,3-4,8,12,14-15H2,1-2H3/b13-9-,20-19-/t16-,17-/m0/s1
InChIKeyHPHHZKWGTIYIGU-NEGJNYGCSA-N
MW298.41 g/mol
LogP6.58
Rot. Bonds2

About (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane

(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane (PubChem CID 141152904) has the molecular formula C20H27P and a molecular weight of 298.41 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane
PubChem CID141152904
Molecular FormulaC20H27P
Molecular Weight298.41 g/mol
Exact Mass298.19
IUPAC Name(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane
SMILESC[C@H]1CC[C@H](C)P1C1=C(\c2ccccc2)CCCC/C=C\1
InChIInChI=1S/C20H27P/c1-16-14-15-17(2)21(16)20-13-9-4-3-8-12-19(20)18-10-6-5-7-11-18/h5-7,9-11,13,16-17H,3-4,8,12,14-15H2,1-2H3/b13-9-,20-19-/t16-,17-/m0/s1
InChIKeyHPHHZKWGTIYIGU-NEGJNYGCSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenylcycloocta-1,3-diene
CID 54091831
(1Z)-1,2-diphenylcyclododecene
CID 5378897
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CID 167268356
(1Z,5Z)-cycloocta-1,5-diene;(2S,5S)-1-[2-[(2S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;rhodium;tetrafluoroborate
CID 163355958
bis(1-[2-(2,5-dimethylphospholan-1-yl)phenyl]-2,5-dimethylphospholane);gold(1+);chloride
CID 23641823
(2-chlorocyclohexen-1-yl)benzene
CID 14737118
(3S)-3-ethyl-1-phenylcycloheptene
CID 11194995
(5-methylcyclohexen-1-yl)benzene
CID 56998306
1-methoxy-4-(2-phenylcyclopenten-1-yl)benzene
CID 13444266
cyclohexene;methylcyclohexane;toluene
CID 158972627
CID 101213352
CID 101213352
7,8,9,10-tetrahydrobenzo[8]annulene
CID 54518791

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane?
The IUPAC name of (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane (CID 141152904) is (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane?
The canonical SMILES for (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane is C[C@H]1CC[C@H](C)P1C1=C(\c2ccccc2)CCCC/C=C\1.
What is the InChIKey of (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane?
The InChIKey is HPHHZKWGTIYIGU-NEGJNYGCSA-N. The full InChI is InChI=1S/C20H27P/c1-16-14-15-17(2)21(16)20-13-9-4-3-8-12-19(20)18-10-6-5-7-11-18/h5-7,9-11,13,16-17H,3-4,8,12,14-15H2,1-2H3/b13-9-,20-19-/t16-,17-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane?
(2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane has a molecular weight of 298.41 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-1-[(1Z,7Z)-2-phenylcycloocta-1,7-dien-1-yl]phospholane is sourced from PubChem (CID 141152904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).