(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one

C15H24O6 — CID 10494450

IUPAC(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
SMILESCOCO[C@@H]1/C=C/[C@@H]2OC(C)(C)O[C@H]2CC(=O)O[C@H](C)C1
InChIInChI=1S/C15H24O6/c1-10-7-11(18-9-17-4)5-6-12-13(8-14(16)19-10)21-15(2,3)20-12/h5-6,10-13H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+/m1/s1
InChIKeyADESEVAJYFBGFJ-AHTXKAPNSA-N
MW300.35 g/mol
LogP1.78
Rot. Bonds3

About (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one

(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one (PubChem CID 10494450) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one.

Molecular Properties

Compound Name(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
PubChem CID10494450
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one
SMILESCOCO[C@@H]1/C=C/[C@@H]2OC(C)(C)O[C@H]2CC(=O)O[C@H](C)C1
InChIInChI=1S/C15H24O6/c1-10-7-11(18-9-17-4)5-6-12-13(8-14(16)19-10)21-15(2,3)20-12/h5-6,10-13H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+/m1/s1
InChIKeyADESEVAJYFBGFJ-AHTXKAPNSA-N
XLogP1.78
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one with MolForge

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Related Compounds

(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
(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
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
2-[(4S,5S)-5-[(E,3S,5R)-5-hydroxy-3-(methoxymethoxy)hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 10495776
(2R,5S,6E,8R)-5,8-bis(methoxymethoxy)-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 11098187
(2R,4S,5E,7S,8S)-4,7,8-tris(methoxymethoxy)-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11302480
(E,3S,4S,7S,9R)-9-hydroxy-3,4,7-tris(methoxymethoxy)dec-5-enoic acid
CID 11474039
ethyl (E)-5-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 42612526
2-[(2R,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 44519219
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
(3aR,4S,9Z,10aS)-4-ethenyl-2,2-dimethyl-4,7,8,10a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxonin-6-one
CID 101504535
5-[(E)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]oxolan-2-one
CID 134878910

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one?
The IUPAC name of (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one (CID 10494450) is (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one.
What is the SMILES notation for (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one?
The canonical SMILES for (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one is COCO[C@@H]1/C=C/[C@@H]2OC(C)(C)O[C@H]2CC(=O)O[C@H](C)C1.
What is the InChIKey of (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one?
The InChIKey is ADESEVAJYFBGFJ-AHTXKAPNSA-N. The full InChI is InChI=1S/C15H24O6/c1-10-7-11(18-9-17-4)5-6-12-13(8-14(16)19-10)21-15(2,3)20-12/h5-6,10-13H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13+/m1/s1.
What are the key properties of (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one?
(3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one has a molecular weight of 300.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,9S,10E,11aS)-9-(methoxymethoxy)-2,2,7-trimethyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-5-one is sourced from PubChem (CID 10494450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).