(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one

C13H22O3 — CID 11481545

IUPAC(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
SMILESC=C[C@@H](C)CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyWFRXCNCQFZQWOE-ROHXPCBUSA-N
MW226.32 g/mol
LogP2.15
Rot. Bonds4

About (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one

(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one (PubChem CID 11481545) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
PubChem CID11481545
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one
SMILESC=C[C@@H](C)CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9+,10-,11-,12+/m1/s1
InChIKeyWFRXCNCQFZQWOE-ROHXPCBUSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one with MolForge

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Related Compounds

4-Hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 45359535
11-Dehydro-13,14-dihydro-15-keto-thromboxane B2
CID 129010935
Penicoffeazine A
CID 146682499
(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]oxan-2-one
CID 101054774
(4R,6R)-6-but-3-enyl-4-hydroxyoxan-2-one
CID 14845708
(S)-3-hexyl-(S)-4-[(R,Z)-2-hydroxy-5-tridecenyl)-2oxetanone
CID 21763934
7-Hydroxy-6-((penta-1,4-dien-3-yloxy)carbonyl)non-8-enoic acid
CID 71528000
Ethyl 4-ethyl-3-hydroxyhept-6-enoate
CID 86646120
Ethyl 4-[(3,3-difluorocyclobutyl)methyl]-3-hydroxyhept-6-enoate
CID 129304431
Ethyl 2-(1-hydroxycyclohexyl)but-3-enoate
CID 10242289
3-Allyl-6-butyltetrahydro-pyrane-2,4-dione
CID 11344852
cis-ethyl (1S,2S)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 11469912

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one (CID 11481545) is (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one is C=C[C@@H](C)CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one?
The InChIKey is WFRXCNCQFZQWOE-ROHXPCBUSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h5,8-12,14H,1,6-7H2,2-4H3/t8-,9+,10-,11-,12+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one?
(3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpent-4-enyl]oxan-2-one is sourced from PubChem (CID 11481545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).