cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane

C21H32O2 — CID 122384803

IUPACcis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane
SMILESC=C(C)C[C@H](C[C@H]1CCCCC[C@@H]1OCc1ccccc1)OC
InChIInChI=1S/C21H32O2/c1-17(2)14-20(22-3)15-19-12-8-5-9-13-21(19)23-16-18-10-6-4-7-11-18/h4,6-7,10-11,19-21H,1,5,8-9,12-16H2,2-3H3/t19-,20-,21+/m1/s1
InChIKeyXUNYNBIHUFPWBN-NJYVYQBISA-N
MW316.48 g/mol
LogP5.52
Rot. Bonds8

About cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane

cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane (PubChem CID 122384803) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane.

Molecular Properties

Compound Namecis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane
PubChem CID122384803
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Namecis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane
SMILESC=C(C)C[C@H](C[C@H]1CCCCC[C@@H]1OCc1ccccc1)OC
InChIInChI=1S/C21H32O2/c1-17(2)14-20(22-3)15-19-12-8-5-9-13-21(19)23-16-18-10-6-4-7-11-18/h4,6-7,10-11,19-21H,1,5,8-9,12-16H2,2-3H3/t19-,20-,21+/m1/s1
InChIKeyXUNYNBIHUFPWBN-NJYVYQBISA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-(2,2-dimethoxyethyl)cyclopentyl]oxymethylbenzene
CID 122394514
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
(E)-5-[(1R,2S)-2-phenylmethoxycyclohexyl]pent-2-en-1-ol
CID 6442590
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
cis-(1R,2S)-1-methoxy-2-phenylmethoxycycloheptane;ethylbenzene
CID 142842449
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 21034227
(2S)-2-phenylmethoxy-N-propan-2-ylcyclohexan-1-amine
CID 58651111
1-N'-[(1S,2S)-2-phenylmethoxycyclopentyl]ethene-1,1-diamine
CID 143473195
[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
CID 115038299

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane?
The IUPAC name of cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane (CID 122384803) is cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane.
What is the SMILES notation for cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane?
The canonical SMILES for cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane is C=C(C)C[C@H](C[C@H]1CCCCC[C@@H]1OCc1ccccc1)OC.
What is the InChIKey of cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane?
The InChIKey is XUNYNBIHUFPWBN-NJYVYQBISA-N. The full InChI is InChI=1S/C21H32O2/c1-17(2)14-20(22-3)15-19-12-8-5-9-13-21(19)23-16-18-10-6-4-7-11-18/h4,6-7,10-11,19-21H,1,5,8-9,12-16H2,2-3H3/t19-,20-,21+/m1/s1.
What are the key properties of cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane?
cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane has a molecular weight of 316.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-[(2S)-2-methoxy-4-methylpent-4-enyl]-2-phenylmethoxycycloheptane is sourced from PubChem (CID 122384803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).