(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol

C22H24O5 — CID 162402275

IUPAC(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol
SMILESCO[C@H]1OC2C=CC1(O)C(OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O5/c1-24-21-22(23)13-12-18(27-21)19(25-14-16-8-4-2-5-9-16)20(22)26-15-17-10-6-3-7-11-17/h2-13,18-21,23H,14-15H2,1H3/t18?,19-,20?,21+,22?/m1/s1
InChIKeyZYDHOPRBLOVHOO-VYFNKOTESA-N
MW368.43 g/mol
LogP2.83
Rot. Bonds7

About (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol

(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol (PubChem CID 162402275) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol.

Molecular Properties

Compound Name(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol
PubChem CID162402275
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol
SMILESCO[C@H]1OC2C=CC1(O)C(OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C22H24O5/c1-24-21-22(23)13-12-18(27-21)19(25-14-16-8-4-2-5-9-16)20(22)26-15-17-10-6-3-7-11-17/h2-13,18-21,23H,14-15H2,1H3/t18?,19-,20?,21+,22?/m1/s1
InChIKeyZYDHOPRBLOVHOO-VYFNKOTESA-N
XLogP2.83
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol?
The IUPAC name of (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol (CID 162402275) is (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol.
What is the SMILES notation for (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol?
The canonical SMILES for (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol is CO[C@H]1OC2C=CC1(O)C(OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol?
The InChIKey is ZYDHOPRBLOVHOO-VYFNKOTESA-N. The full InChI is InChI=1S/C22H24O5/c1-24-21-22(23)13-12-18(27-21)19(25-14-16-8-4-2-5-9-16)20(22)26-15-17-10-6-3-7-11-17/h2-13,18-21,23H,14-15H2,1H3/t18?,19-,20?,21+,22?/m1/s1.
What are the key properties of (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol?
(3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol has a molecular weight of 368.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-methoxy-7,8-bis(phenylmethoxy)-2-oxabicyclo[2.2.2]oct-5-en-4-ol is sourced from PubChem (CID 162402275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).