(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol

C20H34O5 — CID 162899702

IUPAC(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/C[C@H](O)[C@]1(CO)O[C@H]1CC/C(C)=C\CO
InChIInChI=1S/C20H34O5/c1-14(2)5-8-17(23)16(4)7-9-18(24)20(13-22)19(25-20)10-6-15(3)11-12-21/h5,7,11,17-19,21-24H,6,8-10,12-13H2,1-4H3/b15-11-,16-7+/t17-,18+,19+,20+/m1/s1
InChIKeyAQSPUIOEGRVAJI-LQOYPHAOSA-N
MW354.49 g/mol
LogP2.25
Rot. Bonds11

About (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol

(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol (PubChem CID 162899702) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol.

Molecular Properties

Compound Name(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol
PubChem CID162899702
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol
SMILESCC(C)=CC[C@@H](O)/C(C)=C/C[C@H](O)[C@]1(CO)O[C@H]1CC/C(C)=C\CO
InChIInChI=1S/C20H34O5/c1-14(2)5-8-17(23)16(4)7-9-18(24)20(13-22)19(25-20)10-6-15(3)11-12-21/h5,7,11,17-19,21-24H,6,8-10,12-13H2,1-4H3/b15-11-,16-7+/t17-,18+,19+,20+/m1/s1
InChIKeyAQSPUIOEGRVAJI-LQOYPHAOSA-N
XLogP2.25
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol with MolForge

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Related Compounds

(2E)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 22323960
(2Z,4S)-3,7-dimethylocta-2,6-diene-1,4-diol
CID 154496007
(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3-ethyl-7-methylnona-2,6-dien-1-ol
CID 101236693
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(2E,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,11-dimethyl-7-(trimethylsilylmethyl)trideca-2,6,10-trien-1-ol
CID 10068249
3-(4,8-dimethylnona-3,7-dienyl)-2,2-dimethyloxirane
CID 162821747
(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
CID 163021444
2-[(2E,6E)-8-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-2H-furan-5-one
CID 143713877
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053

Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol?
The IUPAC name of (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol (CID 162899702) is (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol.
What is the SMILES notation for (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol?
The canonical SMILES for (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol is CC(C)=CC[C@@H](O)/C(C)=C/C[C@H](O)[C@]1(CO)O[C@H]1CC/C(C)=C\CO.
What is the InChIKey of (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol?
The InChIKey is AQSPUIOEGRVAJI-LQOYPHAOSA-N. The full InChI is InChI=1S/C20H34O5/c1-14(2)5-8-17(23)16(4)7-9-18(24)20(13-22)19(25-20)10-6-15(3)11-12-21/h5,7,11,17-19,21-24H,6,8-10,12-13H2,1-4H3/b15-11-,16-7+/t17-,18+,19+,20+/m1/s1.
What are the key properties of (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol?
(1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol has a molecular weight of 354.49 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R)-1-[(2S,3S)-2-(hydroxymethyl)-3-[(Z)-5-hydroxy-3-methylpent-3-enyl]oxiran-2-yl]-4,8-dimethylnona-3,7-diene-1,5-diol is sourced from PubChem (CID 162899702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).