methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate

C29H36O5 — CID 10906719

IUPACmethyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate
SMILESC=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](OCc2ccccc2)CC[C@]1(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C29H36O5/c1-5-6-13-22(2)26-27(31-3)25(33-20-23-14-9-7-10-15-23)18-19-29(26,28(30)32-4)34-21-24-16-11-8-12-17-24/h5,7-17,25-27H,1,6,18-21H2,2-4H3/b22-13+/t25-,26+,27-,29-/m1/s1
InChIKeyAUXULRIUGFEIOQ-ZNRBCLOJSA-N
MW464.60 g/mol
LogP5.65
Rot. Bonds11

About methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate

methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate (PubChem CID 10906719) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate
PubChem CID10906719
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Namemethyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate
SMILESC=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](OCc2ccccc2)CC[C@]1(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C29H36O5/c1-5-6-13-22(2)26-27(31-3)25(33-20-23-14-9-7-10-15-23)18-19-29(26,28(30)32-4)34-21-24-16-11-8-12-17-24/h5,7-17,25-27H,1,6,18-21H2,2-4H3/b22-13+/t25-,26+,27-,29-/m1/s1
InChIKeyAUXULRIUGFEIOQ-ZNRBCLOJSA-N
XLogP5.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate (CID 10906719) is methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate is C=CC/C=C(\C)[C@H]1[C@H](OC)[C@H](OCc2ccccc2)CC[C@]1(OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate?
The InChIKey is AUXULRIUGFEIOQ-ZNRBCLOJSA-N. The full InChI is InChI=1S/C29H36O5/c1-5-6-13-22(2)26-27(31-3)25(33-20-23-14-9-7-10-15-23)18-19-29(26,28(30)32-4)34-21-24-16-11-8-12-17-24/h5,7-17,25-27H,1,6,18-21H2,2-4H3/b22-13+/t25-,26+,27-,29-/m1/s1.
What are the key properties of methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate?
methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-2-[(2E)-hexa-2,5-dien-2-yl]-3-methoxy-1,4-bis(phenylmethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 10906719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).