(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol

C17H20Cl2O3 — CID 73347755

IUPAC(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(Cl)c(Cl)c3)OC2(C)C)[C@@H]1O
InChIInChI=1S/C17H20Cl2O3/c1-9-4-6-11-15(14(9)20)21-16(22-17(11,2)3)10-5-7-12(18)13(19)8-10/h4-5,7-8,11,14-16,20H,6H2,1-3H3/t11-,14-,15-,16+/m1/s1
InChIKeyJKAQTXYRWCPSQI-MPESAESLSA-N
MW343.25 g/mol
LogP4.51
Rot. Bonds1

About (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol

(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol (PubChem CID 73347755) has the molecular formula C17H20Cl2O3 and a molecular weight of 343.25 g/mol. Its IUPAC name is (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol.

Molecular Properties

Compound Name(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
PubChem CID73347755
Molecular FormulaC17H20Cl2O3
Molecular Weight343.25 g/mol
Exact Mass342.08
IUPAC Name(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol
SMILESCC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(Cl)c(Cl)c3)OC2(C)C)[C@@H]1O
InChIInChI=1S/C17H20Cl2O3/c1-9-4-6-11-15(14(9)20)21-16(22-17(11,2)3)10-5-7-12(18)13(19)8-10/h4-5,7-8,11,14-16,20H,6H2,1-3H3/t11-,14-,15-,16+/m1/s1
InChIKeyJKAQTXYRWCPSQI-MPESAESLSA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The IUPAC name of (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol (CID 73347755) is (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol.
What is the SMILES notation for (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The canonical SMILES for (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol is CC1=CC[C@@H]2[C@@H](O[C@H](c3ccc(Cl)c(Cl)c3)OC2(C)C)[C@@H]1O.
What is the InChIKey of (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
The InChIKey is JKAQTXYRWCPSQI-MPESAESLSA-N. The full InChI is InChI=1S/C17H20Cl2O3/c1-9-4-6-11-15(14(9)20)21-16(22-17(11,2)3)10-5-7-12(18)13(19)8-10/h4-5,7-8,11,14-16,20H,6H2,1-3H3/t11-,14-,15-,16+/m1/s1.
What are the key properties of (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol?
(2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol has a molecular weight of 343.25 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8R,8aR)-2-(3,4-dichlorophenyl)-4,4,7-trimethyl-4a,5,8,8a-tetrahydro-1,3-benzodioxin-8-ol is sourced from PubChem (CID 73347755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).