2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol

C18H24O4 — CID 22922404

IUPAC2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
SMILESCOc1ccc(C2OC3C=C(C)C(O)CC(C)(C)C3O2)cc1
InChIInChI=1S/C18H24O4/c1-11-9-15-16(18(2,3)10-14(11)19)22-17(21-15)12-5-7-13(20-4)8-6-12/h5-9,14-17,19H,10H2,1-4H3
InChIKeyIWAHXZVPZJQLFL-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.21
Rot. Bonds2

About 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol

2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol (PubChem CID 22922404) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
PubChem CID22922404
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol
SMILESCOc1ccc(C2OC3C=C(C)C(O)CC(C)(C)C3O2)cc1
InChIInChI=1S/C18H24O4/c1-11-9-15-16(18(2,3)10-14(11)19)22-17(21-15)12-5-7-13(20-4)8-6-12/h5-9,14-17,19H,10H2,1-4H3
InChIKeyIWAHXZVPZJQLFL-UHFFFAOYSA-N
XLogP3.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
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 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The IUPAC name of 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol (CID 22922404) is 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol is COc1ccc(C2OC3C=C(C)C(O)CC(C)(C)C3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
The InChIKey is IWAHXZVPZJQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11-9-15-16(18(2,3)10-14(11)19)22-17(21-15)12-5-7-13(20-4)8-6-12/h5-9,14-17,19H,10H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol?
2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol has a molecular weight of 304.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5,8,8-trimethyl-3a,6,7,8a-tetrahydrocyclohepta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 22922404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).