(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol

C16H30O4 — CID 170988930

IUPAC(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol
SMILESC=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H](O)C(C)(C)OC)O1
InChIInChI=1S/C16H30O4/c1-7-15(4)10-8-13(18)16(5,20-15)11-9-12(17)14(2,3)19-6/h7,12-13,17-18H,1,8-11H2,2-6H3/t12-,13-,15+,16-/m0/s1
InChIKeyDMUDDXOAWSGZTK-UGQVUOCMSA-N
MW286.41 g/mol
LogP2.43
Rot. Bonds6

About (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol

(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol (PubChem CID 170988930) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol
PubChem CID170988930
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol
SMILESC=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H](O)C(C)(C)OC)O1
InChIInChI=1S/C16H30O4/c1-7-15(4)10-8-13(18)16(5,20-15)11-9-12(17)14(2,3)19-6/h7,12-13,17-18H,1,8-11H2,2-6H3/t12-,13-,15+,16-/m0/s1
InChIKeyDMUDDXOAWSGZTK-UGQVUOCMSA-N
XLogP2.43
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol;6-ethenyl-2,2,6-trimethyloxan-3-ol
CID 165104447
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
(5S)-5-ethenyl-5-methyloxolan-2-ol
CID 15241028
1-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
CID 20975834
1-amino-4-methoxy-4-methylpentan-3-ol
CID 130647917
(2R)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-1-ol
CID 162923110
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methoxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90375308
2-methoxy-2-methylhept-6-yn-3-ol
CID 79197065

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol?
The IUPAC name of (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol (CID 170988930) is (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol.
What is the SMILES notation for (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol?
The canonical SMILES for (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol is C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H](O)C(C)(C)OC)O1.
What is the InChIKey of (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol?
The InChIKey is DMUDDXOAWSGZTK-UGQVUOCMSA-N. The full InChI is InChI=1S/C16H30O4/c1-7-15(4)10-8-13(18)16(5,20-15)11-9-12(17)14(2,3)19-6/h7,12-13,17-18H,1,8-11H2,2-6H3/t12-,13-,15+,16-/m0/s1.
What are the key properties of (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol?
(2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol has a molecular weight of 286.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-6-ethenyl-2-[(3S)-3-hydroxy-4-methoxy-4-methylpentyl]-2,6-dimethyloxan-3-ol is sourced from PubChem (CID 170988930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).