(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol

C15H22N2O3 — CID 71481433

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1ncccn1
InChIInChI=1S/C15H22N2O3/c1-5-13(19-4)14(18)12(3)9-11(2)10-20-15-16-7-6-8-17-15/h5-9,12-14,18H,1,10H2,2-4H3/b11-9-/t12-,13+,14+/m1/s1
InChIKeyLCURRQBSUIWHCU-ZDCYIQFNSA-N
MW278.35 g/mol
LogP2.00
Rot. Bonds8

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol (PubChem CID 71481433) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol
PubChem CID71481433
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1ncccn1
InChIInChI=1S/C15H22N2O3/c1-5-13(19-4)14(18)12(3)9-11(2)10-20-15-16-7-6-8-17-15/h5-9,12-14,18H,1,10H2,2-4H3/b11-9-/t12-,13+,14+/m1/s1
InChIKeyLCURRQBSUIWHCU-ZDCYIQFNSA-N
XLogP2.00
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol (CID 71481433) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COc1ncccn1.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol?
The InChIKey is LCURRQBSUIWHCU-ZDCYIQFNSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-13(19-4)14(18)12(3)9-11(2)10-20-15-16-7-6-8-17-15/h5-9,12-14,18H,1,10H2,2-4H3/b11-9-/t12-,13+,14+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol has a molecular weight of 278.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-pyrimidin-2-yloxyocta-1,6-dien-4-ol is sourced from PubChem (CID 71481433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).