[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone

C26H34O7 — CID 58862280

IUPAC[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(C(=O)[C@H]2CCCCC[C@H]2c2cc(OCOC)ccc2OCOC)cc1
InChIInChI=1S/C26H34O7/c1-28-16-31-20-11-9-19(10-12-20)26(27)23-8-6-4-5-7-22(23)24-15-21(32-17-29-2)13-14-25(24)33-18-30-3/h9-15,22-23H,4-8,16-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyDEBPWSZNNZKOJS-PKTZIBPZSA-N
MW458.55 g/mol
LogP5.18
Rot. Bonds12

About [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone

[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone (PubChem CID 58862280) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone
PubChem CID58862280
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone
SMILESCOCOc1ccc(C(=O)[C@H]2CCCCC[C@H]2c2cc(OCOC)ccc2OCOC)cc1
InChIInChI=1S/C26H34O7/c1-28-16-31-20-11-9-19(10-12-20)26(27)23-8-6-4-5-7-22(23)24-15-21(32-17-29-2)13-14-25(24)33-18-30-3/h9-15,22-23H,4-8,16-18H2,1-3H3/t22-,23+/m1/s1
InChIKeyDEBPWSZNNZKOJS-PKTZIBPZSA-N
XLogP5.18
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone?
The IUPAC name of [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone (CID 58862280) is [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone.
What is the SMILES notation for [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone?
The canonical SMILES for [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone is COCOc1ccc(C(=O)[C@H]2CCCCC[C@H]2c2cc(OCOC)ccc2OCOC)cc1.
What is the InChIKey of [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone?
The InChIKey is DEBPWSZNNZKOJS-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H34O7/c1-28-16-31-20-11-9-19(10-12-20)26(27)23-8-6-4-5-7-22(23)24-15-21(32-17-29-2)13-14-25(24)33-18-30-3/h9-15,22-23H,4-8,16-18H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone?
[(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone has a molecular weight of 458.55 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[2,5-bis(methoxymethoxy)phenyl]cycloheptyl]-[4-(methoxymethoxy)phenyl]methanone is sourced from PubChem (CID 58862280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).