(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

C14H22O5 — CID 135044036

IUPAC(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O5/c1-4-10-13-11(18-14(2,3)19-13)7-5-9(15)6-8-12(16)17-10/h5,7,9-11,13,15H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11+,13-/m0/s1
InChIKeyIJDSDYVVEFJVKV-JAAGBBQGSA-N
MW270.32 g/mol
LogP1.54
Rot. Bonds1

About (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one

(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (PubChem CID 135044036) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.

Molecular Properties

Compound Name(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
PubChem CID135044036
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
SMILESCC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H22O5/c1-4-10-13-11(18-14(2,3)19-13)7-5-9(15)6-8-12(16)17-10/h5,7,9-11,13,15H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11+,13-/m0/s1
InChIKeyIJDSDYVVEFJVKV-JAAGBBQGSA-N
XLogP1.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one with MolForge

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Launch Full Analysis

Related Compounds

Stagonolide B
CID 24770095
(1R,2S,7S,8E,10S)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 24770097
(1S,2R,7S,8E,10R)-7-hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 132494994
(1S,5S,9E,11S,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo(9.3.1)pentadeca-9,12-dien-3-one
CID 24766620
(2S,3R,4R,5E,7S)-3,4,7-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 118260271
7-Hydroxy-2-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-4-one
CID 130146218
14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 162870168
3,4,7-Trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 163029496
Stagonolide D
CID 131240582
(5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
CID 163103939
(1S,5S,9Z,11S,14S)-14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-9,12-dien-3-one
CID 101438432
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The IUPAC name of (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one (CID 135044036) is (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one.
What is the SMILES notation for (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The canonical SMILES for (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is CC[C@@H]1OC(=O)CC[C@@H](O)/C=C/[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
The InChIKey is IJDSDYVVEFJVKV-JAAGBBQGSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-10-13-11(18-14(2,3)19-13)7-5-9(15)6-8-12(16)17-10/h5,7,9-11,13,15H,4,6,8H2,1-3H3/b7-5+/t9-,10-,11+,13-/m0/s1.
What are the key properties of (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one?
(3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one has a molecular weight of 270.32 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9R,10E,11aR)-4-ethyl-9-hydroxy-2,2-dimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one is sourced from PubChem (CID 135044036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).