(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

C24H36O5 — CID 88562286

IUPAC(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESC=C/C(=C\C=C(C)C)C/C(=C/C(=C\C)[C@]1(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C
InChIInChI=1S/C24H36O5/c1-8-17(11-10-15(3)4)12-18(16(5)6)13-19(9-2)24(7)23(28)22(27)21(26)20(14-25)29-24/h8-11,13,20-23,25-28H,1,5,12,14H2,2-4,6-7H3/b17-11+,18-13-,19-9+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyJXKAKDIVSPTSSK-UXRLOHHXSA-N
MW404.55 g/mol
LogP3.14
Rot. Bonds8

About (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (PubChem CID 88562286) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
PubChem CID88562286
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol
SMILESC=C/C(=C\C=C(C)C)C/C(=C/C(=C\C)[C@]1(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C
InChIInChI=1S/C24H36O5/c1-8-17(11-10-15(3)4)12-18(16(5)6)13-19(9-2)24(7)23(28)22(27)21(26)20(14-25)29-24/h8-11,13,20-23,25-28H,1,5,12,14H2,2-4,6-7H3/b17-11+,18-13-,19-9+/t20-,21+,22-,23+,24-/m0/s1
InChIKeyJXKAKDIVSPTSSK-UXRLOHHXSA-N
XLogP3.14
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol (CID 88562286) is (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is C=C/C(=C\C=C(C)C)C/C(=C/C(=C\C)[C@]1(C)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
The InChIKey is JXKAKDIVSPTSSK-UXRLOHHXSA-N. The full InChI is InChI=1S/C24H36O5/c1-8-17(11-10-15(3)4)12-18(16(5)6)13-19(9-2)24(7)23(28)22(27)21(26)20(14-25)29-24/h8-11,13,20-23,25-28H,1,5,12,14H2,2-4,6-7H3/b17-11+,18-13-,19-9+/t20-,21+,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol has a molecular weight of 404.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[(2E,4Z,7Z)-7-ethenyl-10-methyl-5-prop-1-en-2-ylundeca-2,4,7,9-tetraen-3-yl]-6-(hydroxymethyl)-2-methyloxane-3,4,5-triol is sourced from PubChem (CID 88562286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).