(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol

C16H16O3 — CID 134837434

IUPAC(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol
SMILESCOc1c(O)ccc2c1[C@H](c1ccccc1)[C@@H]2OC
InChIInChI=1S/C16H16O3/c1-18-15-11-8-9-12(17)16(19-2)14(11)13(15)10-6-4-3-5-7-10/h3-9,13,15,17H,1-2H3/t13-,15+/m0/s1
InChIKeyAOZNSKBWVMJCQX-DZGCQCFKSA-N
MW256.30 g/mol
LogP3.23
Rot. Bonds3

About (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol

(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol (PubChem CID 134837434) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol
PubChem CID134837434
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol
SMILESCOc1c(O)ccc2c1[C@H](c1ccccc1)[C@@H]2OC
InChIInChI=1S/C16H16O3/c1-18-15-11-8-9-12(17)16(19-2)14(11)13(15)10-6-4-3-5-7-10/h3-9,13,15,17H,1-2H3/t13-,15+/m0/s1
InChIKeyAOZNSKBWVMJCQX-DZGCQCFKSA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol?
The IUPAC name of (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol (CID 134837434) is (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol.
What is the SMILES notation for (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol?
The canonical SMILES for (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol is COc1c(O)ccc2c1[C@H](c1ccccc1)[C@@H]2OC.
What is the InChIKey of (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol?
The InChIKey is AOZNSKBWVMJCQX-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H16O3/c1-18-15-11-8-9-12(17)16(19-2)14(11)13(15)10-6-4-3-5-7-10/h3-9,13,15,17H,1-2H3/t13-,15+/m0/s1.
What are the key properties of (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol?
(7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol has a molecular weight of 256.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-2,7-dimethoxy-8-phenylbicyclo[4.2.0]octa-1(6),2,4-trien-3-ol is sourced from PubChem (CID 134837434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).