(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione

C22H30O5 — CID 11749167

IUPAC(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione
SMILESC=C(/C=C/[C@@H](O)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H]1CC(=C)[C@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C22H30O5/c1-12(2)15(5)17(23)8-7-13(3)9-19-22(27-19)20-10-14(4)16(6)18(24)11-21(25)26-20/h7-8,15-17,19-20,22-23H,1,3-4,9-11H2,2,5-6H3/b8-7+/t15-,16-,17+,19+,20+,22-/m0/s1
InChIKeyCBPXPFBBJJIRDM-POAHUOCNSA-N
MW374.48 g/mol
LogP3.30
Rot. Bonds7

About (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione

(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione (PubChem CID 11749167) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione.

Molecular Properties

Compound Name(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione
PubChem CID11749167
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione
SMILESC=C(/C=C/[C@@H](O)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H]1CC(=C)[C@H](C)C(=O)CC(=O)O1
InChIInChI=1S/C22H30O5/c1-12(2)15(5)17(23)8-7-13(3)9-19-22(27-19)20-10-14(4)16(6)18(24)11-21(25)26-20/h7-8,15-17,19-20,22-23H,1,3-4,9-11H2,2,5-6H3/b8-7+/t15-,16-,17+,19+,20+,22-/m0/s1
InChIKeyCBPXPFBBJJIRDM-POAHUOCNSA-N
XLogP3.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione?
The IUPAC name of (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione (CID 11749167) is (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione.
What is the SMILES notation for (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione?
The canonical SMILES for (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione is C=C(/C=C/[C@@H](O)[C@@H](C)C(=C)C)C[C@H]1O[C@@H]1[C@H]1CC(=C)[C@H](C)C(=O)CC(=O)O1.
What is the InChIKey of (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione?
The InChIKey is CBPXPFBBJJIRDM-POAHUOCNSA-N. The full InChI is InChI=1S/C22H30O5/c1-12(2)15(5)17(23)8-7-13(3)9-19-22(27-19)20-10-14(4)16(6)18(24)11-21(25)26-20/h7-8,15-17,19-20,22-23H,1,3-4,9-11H2,2,5-6H3/b8-7+/t15-,16-,17+,19+,20+,22-/m0/s1.
What are the key properties of (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione?
(5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione has a molecular weight of 374.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-8-[(2S,3R)-3-[(3E,5R,6S)-5-hydroxy-6,7-dimethyl-2-methylideneocta-3,7-dienyl]oxiran-2-yl]-5-methyl-6-methylideneoxocane-2,4-dione is sourced from PubChem (CID 11749167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).