(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

C19H26O4 — CID 10860110

IUPAC(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1c(OC(C)C)c(OC(C)C)c(OC)c2c1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H26O4/c1-10(2)22-18-16(20-5)14-12-7-8-13(9-12)15(14)17(21-6)19(18)23-11(3)4/h7-8,10-13H,9H2,1-6H3/t12-,13+
InChIKeyQOOGKTNNWHIKJO-BETUJISGSA-N
MW318.41 g/mol
LogP4.42
Rot. Bonds6

About (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (PubChem CID 10860110) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
PubChem CID10860110
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
SMILESCOc1c(OC(C)C)c(OC(C)C)c(OC)c2c1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C19H26O4/c1-10(2)22-18-16(20-5)14-12-7-8-13(9-12)15(14)17(21-6)19(18)23-11(3)4/h7-8,10-13H,9H2,1-6H3/t12-,13+
InChIKeyQOOGKTNNWHIKJO-BETUJISGSA-N
XLogP4.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The IUPAC name of (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene (CID 10860110) is (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene.
What is the SMILES notation for (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The canonical SMILES for (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is COc1c(OC(C)C)c(OC(C)C)c(OC)c2c1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
The InChIKey is QOOGKTNNWHIKJO-BETUJISGSA-N. The full InChI is InChI=1S/C19H26O4/c1-10(2)22-18-16(20-5)14-12-7-8-13(9-12)15(14)17(21-6)19(18)23-11(3)4/h7-8,10-13H,9H2,1-6H3/t12-,13+.
What are the key properties of (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene?
(1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene has a molecular weight of 318.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-3,6-dimethoxy-4,5-di(propan-2-yloxy)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 10860110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).