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

C19H32O7 — CID 10339244

IUPAC(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H](CO)[C@@H](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/h5,7,11,13-15,17-18,20-21,23,25H,6,8-10H2,1-4H3/b7-5-/t11-,13-,14-,15-,17-,18+,19-/m0/s1
InChIKeySEOOELCVWMBGMD-CIAXHWLKSA-N
MW372.46 g/mol
LogP0.23
Rot. Bonds12

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

(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione (PubChem CID 10339244) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione.

Molecular Properties

Compound Name(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
PubChem CID10339244
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
SMILESC/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H](CO)[C@@H](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/h5,7,11,13-15,17-18,20-21,23,25H,6,8-10H2,1-4H3/b7-5-/t11-,13-,14-,15-,17-,18+,19-/m0/s1
InChIKeySEOOELCVWMBGMD-CIAXHWLKSA-N
XLogP0.23
TPSA127.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
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'}

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

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Related Compounds

(1S,3R,5R,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 122196283
Myriaporone 4
CID 44575661
13-Deoxytedanolide
CID 16040283
(1S,3S,5S,8E,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 122196284
(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 10393692
[(3R,4S,5S,7R,8R,9E,11S,14S,15S,17R)-3,14,15-trihydroxy-15-(hydroxymethyl)-17-[(S)-hydroxy-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11-tetramethyl-2,6,12,16-tetraoxo-1-oxacyclooctadec-9-en-8-yl] acetate
CID 44426418
Myriaporone 3
CID 71306325
1-(6-Ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)propan-1-one
CID 73836040
[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate
CID 147951913
Gephyronic acid
CID 52950935
(2R,3S)-1-[(3R,4S,6S)-6-ethyl-4,6-dihydroxyoxan-3-yl]-3-hydroxy-2-(hydroxymethyl)-3-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]propan-1-one
CID 52952028
(1S,2R,4R,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
CID 157787494

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The IUPAC name of (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione (CID 10339244) is (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione.
What is the SMILES notation for (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The canonical SMILES for (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione is C/C=C\[C@H](C)[C@H]1O[C@@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H](CO)[C@@H](O)CC(=O)CC.
What is the InChIKey of (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
The InChIKey is SEOOELCVWMBGMD-CIAXHWLKSA-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/h5,7,11,13-15,17-18,20-21,23,25H,6,8-10H2,1-4H3/b7-5-/t11-,13-,14-,15-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione?
(1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione has a molecular weight of 372.46 g/mol, XLogP of 0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2S,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione is sourced from PubChem (CID 10339244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).