(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile

C32H36INO3 — CID 102380655

IUPAC(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](C#N)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1
InChIInChI=1S/C32H36INO3/c1-4-31(3)28(36-21-24-11-7-5-8-12-24)16-15-26(20-34)29(31)30(35)32(18-17-23(2)27(33)19-32)37-22-25-13-9-6-10-14-25/h4-14,26,28-29H,1,15-19,21-22H2,2-3H3/t26-,28-,29-,31+,32-/m0/s1
InChIKeyBIATXXVZROVNBF-BLZVNBQZSA-N
MW609.55 g/mol
LogP7.73
Rot. Bonds9

About (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile

(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile (PubChem CID 102380655) has the molecular formula C32H36INO3 and a molecular weight of 609.55 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile
PubChem CID102380655
Molecular FormulaC32H36INO3
Molecular Weight609.55 g/mol
Exact Mass609.17
IUPAC Name(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile
SMILESC=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](C#N)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1
InChIInChI=1S/C32H36INO3/c1-4-31(3)28(36-21-24-11-7-5-8-12-24)16-15-26(20-34)29(31)30(35)32(18-17-23(2)27(33)19-32)37-22-25-13-9-6-10-14-25/h4-14,26,28-29H,1,15-19,21-22H2,2-3H3/t26-,28-,29-,31+,32-/m0/s1
InChIKeyBIATXXVZROVNBF-BLZVNBQZSA-N
XLogP7.73
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 57.73
H-Bond Donors ≤ 50
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,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile?
The IUPAC name of (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile (CID 102380655) is (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile is C=C[C@]1(C)[C@@H](OCc2ccccc2)CC[C@@H](C#N)[C@H]1C(=O)[C@]1(OCc2ccccc2)CCC(C)=C(I)C1.
What is the InChIKey of (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile?
The InChIKey is BIATXXVZROVNBF-BLZVNBQZSA-N. The full InChI is InChI=1S/C32H36INO3/c1-4-31(3)28(36-21-24-11-7-5-8-12-24)16-15-26(20-34)29(31)30(35)32(18-17-23(2)27(33)19-32)37-22-25-13-9-6-10-14-25/h4-14,26,28-29H,1,15-19,21-22H2,2-3H3/t26-,28-,29-,31+,32-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile?
(1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile has a molecular weight of 609.55 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-ethenyl-2-[(1S)-3-iodo-4-methyl-1-phenylmethoxycyclohex-3-ene-1-carbonyl]-3-methyl-4-phenylmethoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 102380655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).