(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol

C17H28O3 — CID 10107729

IUPAC(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol
SMILESCCC/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C17H28O3/c1-5-6-7-8-9-10-11-13(2)17-15(18)16(19-4)14(3)12-20-17/h7-11,14-18H,5-6,12H2,1-4H3/b8-7+,10-9+,13-11+/t14-,15+,16-,17-/m0/s1
InChIKeyIELGCWWOAQLDSS-SNXBFERDSA-N
MW280.41 g/mol
LogP3.26
Rot. Bonds6

About (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol

(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol (PubChem CID 10107729) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol
PubChem CID10107729
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol
SMILESCCC/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C17H28O3/c1-5-6-7-8-9-10-11-13(2)17-15(18)16(19-4)14(3)12-20-17/h7-11,14-18H,5-6,12H2,1-4H3/b8-7+,10-9+,13-11+/t14-,15+,16-,17-/m0/s1
InChIKeyIELGCWWOAQLDSS-SNXBFERDSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol (CID 10107729) is (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol is CCC/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol?
The InChIKey is IELGCWWOAQLDSS-SNXBFERDSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-6-7-8-9-10-11-13(2)17-15(18)16(19-4)14(3)12-20-17/h7-11,14-18H,5-6,12H2,1-4H3/b8-7+,10-9+,13-11+/t14-,15+,16-,17-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol?
(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol has a molecular weight of 280.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-ol is sourced from PubChem (CID 10107729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).