4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol

C17H24O3 — CID 134831692

IUPAC4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
SMILESC=CC[C@@H]1C[C@H](CCc2ccc(O)cc2)OC(C)(C)O1
InChIInChI=1S/C17H24O3/c1-4-5-15-12-16(20-17(2,3)19-15)11-8-13-6-9-14(18)10-7-13/h4,6-7,9-10,15-16,18H,1,5,8,11-12H2,2-3H3/t15-,16+/m1/s1
InChIKeyZRUXUTCBYPRQQV-CVEARBPZSA-N
MW276.38 g/mol
LogP3.81
Rot. Bonds5

About 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol

4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol (PubChem CID 134831692) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
PubChem CID134831692
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol
SMILESC=CC[C@@H]1C[C@H](CCc2ccc(O)cc2)OC(C)(C)O1
InChIInChI=1S/C17H24O3/c1-4-5-15-12-16(20-17(2,3)19-15)11-8-13-6-9-14(18)10-7-13/h4,6-7,9-10,15-16,18H,1,5,8,11-12H2,2-3H3/t15-,16+/m1/s1
InChIKeyZRUXUTCBYPRQQV-CVEARBPZSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.81
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 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol?
The IUPAC name of 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol (CID 134831692) is 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol.
What is the SMILES notation for 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol?
The canonical SMILES for 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol is C=CC[C@@H]1C[C@H](CCc2ccc(O)cc2)OC(C)(C)O1.
What is the InChIKey of 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol?
The InChIKey is ZRUXUTCBYPRQQV-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-5-15-12-16(20-17(2,3)19-15)11-8-13-6-9-14(18)10-7-13/h4,6-7,9-10,15-16,18H,1,5,8,11-12H2,2-3H3/t15-,16+/m1/s1.
What are the key properties of 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol?
4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol has a molecular weight of 276.38 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]ethyl]phenol is sourced from PubChem (CID 134831692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).