[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone

C34H43IO4 — CID 23642462

IUPAC[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](CO)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1(C)C
InChIInChI=1S/C34H43IO4/c1-6-33(5)28(38-22-25-13-9-7-10-14-25)18-17-27(21-36)29(33)31(37)34(39-23-26-15-11-8-12-16-26)20-19-24(2)30(35)32(34,3)4/h6-16,27-29,36H,1,17-23H2,2-5H3/t27-,28-,29-,33+,34+/m0/s1
InChIKeySHGIKQJAPUYPAR-XTHFZOMLSA-N
MW642.62 g/mol
LogP7.84
Rot. Bonds10

About [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone

[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone (PubChem CID 23642462) has the molecular formula C34H43IO4 and a molecular weight of 642.62 g/mol. Its IUPAC name is [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone
PubChem CID23642462
Molecular FormulaC34H43IO4
Molecular Weight642.62 g/mol
Exact Mass642.22
IUPAC Name[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](CO)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1(C)C
InChIInChI=1S/C34H43IO4/c1-6-33(5)28(38-22-25-13-9-7-10-14-25)18-17-27(21-36)29(33)31(37)34(39-23-26-15-11-8-12-16-26)20-19-24(2)30(35)32(34,3)4/h6-16,27-29,36H,1,17-23H2,2-5H3/t27-,28-,29-,33+,34+/m0/s1
InChIKeySHGIKQJAPUYPAR-XTHFZOMLSA-N
XLogP7.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone?
The IUPAC name of [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone (CID 23642462) is [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone?
The canonical SMILES for [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone is C=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](CO)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1(C)C.
What is the InChIKey of [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone?
The InChIKey is SHGIKQJAPUYPAR-XTHFZOMLSA-N. The full InChI is InChI=1S/C34H43IO4/c1-6-33(5)28(38-22-25-13-9-7-10-14-25)18-17-27(21-36)29(33)31(37)34(39-23-26-15-11-8-12-16-26)20-19-24(2)30(35)32(34,3)4/h6-16,27-29,36H,1,17-23H2,2-5H3/t27-,28-,29-,33+,34+/m0/s1.
What are the key properties of [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone?
[(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone has a molecular weight of 642.62 g/mol, XLogP of 7.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,6R)-2-ethenyl-6-(hydroxymethyl)-2-methyl-3-phenylmethoxycyclohexyl]-[(1S)-3-iodo-2,2,4-trimethyl-1-phenylmethoxycyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 23642462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).