(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol

C16H28O5 — CID 163104804

IUPAC(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol
SMILESCC(C)=CC[C@H](O)/C(C)=C/CC[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-10(2)7-8-12(17)11(3)5-4-6-14-16(20)15(19)13(18)9-21-14/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-5+/t12-,13-,14+,15-,16+/m0/s1
InChIKeyKVQNAYKJHQZVPK-VCYHANCMSA-N
MW300.39 g/mol
LogP0.91
Rot. Bonds6

About (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol

(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol (PubChem CID 163104804) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol
PubChem CID163104804
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol
SMILESCC(C)=CC[C@H](O)/C(C)=C/CC[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-10(2)7-8-12(17)11(3)5-4-6-14-16(20)15(19)13(18)9-21-14/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-5+/t12-,13-,14+,15-,16+/m0/s1
InChIKeyKVQNAYKJHQZVPK-VCYHANCMSA-N
XLogP0.91
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 50.91
H-Bond Donors ≤ 54
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 (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol (CID 163104804) is (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol is CC(C)=CC[C@H](O)/C(C)=C/CC[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol?
The InChIKey is KVQNAYKJHQZVPK-VCYHANCMSA-N. The full InChI is InChI=1S/C16H28O5/c1-10(2)7-8-12(17)11(3)5-4-6-14-16(20)15(19)13(18)9-21-14/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-5+/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol?
(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol has a molecular weight of 300.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol is sourced from PubChem (CID 163104804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).