(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

C26H22O3 — CID 101075562

IUPAC(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C26H22O3/c1-27-17-13-14-18(28-2)22-21(17)25-23-19(15-9-5-3-6-10-15)20(24(23)26(22)29-25)16-11-7-4-8-12-16/h3-14,23-26H,1-2H3/t23-,24+,25+,26-
InChIKeyUYVCJZUKYPDXIV-FATVKVNYSA-N
MW382.46 g/mol
LogP5.69
Rot. Bonds4

About (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (PubChem CID 101075562) has the molecular formula C26H22O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.

Molecular Properties

Compound Name(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
PubChem CID101075562
Molecular FormulaC26H22O3
Molecular Weight382.46 g/mol
Exact Mass382.16
IUPAC Name(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCOc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C26H22O3/c1-27-17-13-14-18(28-2)22-21(17)25-23-19(15-9-5-3-6-10-15)20(24(23)26(22)29-25)16-11-7-4-8-12-16/h3-14,23-26H,1-2H3/t23-,24+,25+,26-
InChIKeyUYVCJZUKYPDXIV-FATVKVNYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene with MolForge

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Related Compounds

(1R,8S,9R,14R)-3,6-dimethoxy-10,12-diphenyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,10,12-pentaene
CID 15498942
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 101075560
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(1R,8S,9S,10S)-3,6-dimethoxy-9-[(E)-2-phenylethenyl]-10-[(E)-1-phenylprop-1-en-2-yl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102493503
1,3-dimethoxy-2-phenylbenzene;hydrochloride
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CID 86084534
(9R)-3,6-dimethoxy-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-amine
CID 70696724
6,7-dimethoxy-1,4-diphenylnaphthalene
CID 134090814
3,6-dimethoxy-9-(2-phenylethynyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102499489
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CID 19905010

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The IUPAC name of (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (CID 101075562) is (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.
What is the SMILES notation for (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The canonical SMILES for (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is COc1ccc(OC)c2c1[C@H]1O[C@@H]2[C@@H]2C(c3ccccc3)=C(c3ccccc3)[C@@H]21.
What is the InChIKey of (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The InChIKey is UYVCJZUKYPDXIV-FATVKVNYSA-N. The full InChI is InChI=1S/C26H22O3/c1-27-17-13-14-18(28-2)22-21(17)25-23-19(15-9-5-3-6-10-15)20(24(23)26(22)29-25)16-11-7-4-8-12-16/h3-14,23-26H,1-2H3/t23-,24+,25+,26-.
What are the key properties of (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
(1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene has a molecular weight of 382.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12R)-3,6-dimethoxy-10,11-diphenyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is sourced from PubChem (CID 101075562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).