(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione

C19H32O7 — CID 160731897

IUPAC(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC=CC[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)C(CO)C(O)CC(=O)CC
InChIInChI=1S/C19H32O7/c1-5-7-11(3)18-19(4,26-18)17(25)14(10-21)16(24)13(9-20)15(23)8-12(22)6-2/h5,11,13-15,17-18,20-21,23,25H,1,6-10H2,2-4H3/t11-,13?,14-,15?,17-,18+,19+/m0/s1
InChIKeyRDGWNXAHPYQZLV-BFXRQOMHSA-N
MW372.46 g/mol
LogP0.23
Rot. Bonds13

About (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione

(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione (PubChem CID 160731897) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione.

Molecular Properties

Compound Name(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione
PubChem CID160731897
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC=CC[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)C(CO)C(O)CC(=O)CC
InChIInChI=1S/C19H32O7/c1-5-7-11(3)18-19(4,26-18)17(25)14(10-21)16(24)13(9-20)15(23)8-12(22)6-2/h5,11,13-15,17-18,20-21,23,25H,1,6-10H2,2-4H3/t11-,13?,14-,15?,17-,18+,19+/m0/s1
InChIKeyRDGWNXAHPYQZLV-BFXRQOMHSA-N
XLogP0.23
TPSA127.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The IUPAC name of (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione (CID 160731897) is (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione.
What is the SMILES notation for (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The canonical SMILES for (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione is C=CC[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)C(CO)C(O)CC(=O)CC.
What is the InChIKey of (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The InChIKey is RDGWNXAHPYQZLV-BFXRQOMHSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-7-11(3)18-19(4,26-18)17(25)14(10-21)16(24)13(9-20)15(23)8-12(22)6-2/h5,11,13-15,17-18,20-21,23,25H,1,6-10H2,2-4H3/t11-,13?,14-,15?,17-,18+,19+/m0/s1.
What are the key properties of (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione has a molecular weight of 372.46 g/mol, XLogP of 0.23, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(2S)-pent-4-en-2-yl]oxiran-2-yl]nonane-3,7-dione is sourced from PubChem (CID 160731897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).