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

C16H24N2O3 — CID 71481267

IUPAC(4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol
SMILESC=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncccn1
InChIInChI=1S/C16H24N2O3/c1-5-14(20-4)16(19)13(3)9-12(2)10-21-11-15-17-7-6-8-18-15/h5-9,13-14,16,19H,1,10-11H2,2-4H3/b12-9-/t13-,14?,16+/m1/s1
InChIKeyOJHDBJSTOMQMIJ-RGGGDINXSA-N
MW292.38 g/mol
LogP2.14
Rot. Bonds9

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

(4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol (PubChem CID 71481267) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol
PubChem CID71481267
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol
SMILESC=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncccn1
InChIInChI=1S/C16H24N2O3/c1-5-14(20-4)16(19)13(3)9-12(2)10-21-11-15-17-7-6-8-18-15/h5-9,13-14,16,19H,1,10-11H2,2-4H3/b12-9-/t13-,14?,16+/m1/s1
InChIKeyOJHDBJSTOMQMIJ-RGGGDINXSA-N
XLogP2.14
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.14
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 (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol?
The IUPAC name of (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol (CID 71481267) is (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol.
What is the SMILES notation for (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol?
The canonical SMILES for (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol is C=CC(OC)[C@@H](O)[C@H](C)/C=C(/C)COCc1ncccn1.
What is the InChIKey of (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol?
The InChIKey is OJHDBJSTOMQMIJ-RGGGDINXSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-14(20-4)16(19)13(3)9-12(2)10-21-11-15-17-7-6-8-18-15/h5-9,13-14,16,19H,1,10-11H2,2-4H3/b12-9-/t13-,14?,16+/m1/s1.
What are the key properties of (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol?
(4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol has a molecular weight of 292.38 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethoxy)octa-1,6-dien-4-ol is sourced from PubChem (CID 71481267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).