2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one

C20H34O5 — CID 163010812

IUPAC2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
SMILESCC(CCCC1(C)OC1CCC(=CCO)CO)C(=O)C=CC(C)(C)O
InChIInChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3
InChIKeyCUHIPCIJVLBOAS-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.54
Rot. Bonds12

About 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one

2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one (PubChem CID 163010812) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one.

Molecular Properties

Compound Name2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
PubChem CID163010812
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
SMILESCC(CCCC1(C)OC1CCC(=CCO)CO)C(=O)C=CC(C)(C)O
InChIInChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3
InChIKeyCUHIPCIJVLBOAS-UHFFFAOYSA-N
XLogP2.54
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,5R,7S,8E,12R,13R)-7,12-dihydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 122196282
(E)-9-[(6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one
CID 5370253
(E)-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,3,6-trimethylnon-3-en-5-one
CID 44379479
(1S,4R,6R,9Z,12R)-9-(hydroxymethyl)-4,12-dimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164615659
(E)-2-hydroperoxy-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one
CID 44379478
(E)-2-hydroxy-9-[(2S,3R,6E)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-3-en-5-one
CID 44379556
Montanol
CID 11953925
methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate
CID 5470288
methyl 2-[(1S,3R,5E,7S,10E,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
CID 56951162
methyl 2-[(1S,3R,7S,14S)-7-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-5,10-dien-3-yl]prop-2-enoate
CID 162950224
(E,6S)-2-hydroxy-9-[(2S,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
CID 163010813
(E,6R)-2-hydroxy-9-[(2R,3R)-3-[(E)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one
CID 163010814

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The IUPAC name of 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one (CID 163010812) is 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one.
What is the SMILES notation for 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The canonical SMILES for 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one is CC(CCCC1(C)OC1CCC(=CCO)CO)C(=O)C=CC(C)(C)O.
What is the InChIKey of 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
The InChIKey is CUHIPCIJVLBOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-15(17(23)9-12-19(2,3)24)6-5-11-20(4)18(25-20)8-7-16(14-22)10-13-21/h9-10,12,15,18,21-22,24H,5-8,11,13-14H2,1-4H3.
What are the key properties of 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one?
2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one has a molecular weight of 354.49 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-9-[3-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-3-en-5-one is sourced from PubChem (CID 163010812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).