(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

C13H24O5Si — CID 102511848

IUPAC(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2([Si](C)(C)C)CC[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2)9(14)6-7-13(19(3,4)5)10(17-12)8-16-11(15)18-13/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m1/s1
InChIKeyWWQIVXVUHJXIGQ-GIPNMCIBSA-N
MW288.42 g/mol
LogP2.09
Rot. Bonds1

About (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one

(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (PubChem CID 102511848) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.

Molecular Properties

Compound Name(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
PubChem CID102511848
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
SMILESCC1(C)O[C@@H]2COC(=O)O[C@@]2([Si](C)(C)C)CC[C@H]1O
InChIInChI=1S/C13H24O5Si/c1-12(2)9(14)6-7-13(19(3,4)5)10(17-12)8-16-11(15)18-13/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m1/s1
InChIKeyWWQIVXVUHJXIGQ-GIPNMCIBSA-N
XLogP2.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one with MolForge

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Related Compounds

(1R,2S)-1-[(2R,3R,4S,5R,6R)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-4-hydroxy-2-methoxy-3,5-dimethyloxan-2-yl]propane-1,2-diol
CID 10961103
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 11058419
(1S,3R,8S,11R,14R)-14-hydroxy-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 134865654
tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate
CID 134931514
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 135010548
(3R,6R,7R)-7-(hydroxymethyl)-2,2-dimethyl-6-trimethylsilyloxepane-3,6-diol
CID 135037883
(7R,9aS)-8-(2-hydroxypropan-2-yloxy)-2,2,7-trimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
CID 71171814
4-(5-Hydroxy-6,6-dimethyloxan-2-yl)-1,3-dioxolan-2-one
CID 102511849
CID 145808828
CID 145808828
2-(2-Butoxyethoxy)-6-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxane-3,4,5-triol
CID 164788376
(4aR,7R,9aS)-7-hydroxy-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 10878954
[(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyloxan-2-yl]methanol
CID 11199206

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The IUPAC name of (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one (CID 102511848) is (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one.
What is the SMILES notation for (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The canonical SMILES for (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is CC1(C)O[C@@H]2COC(=O)O[C@@]2([Si](C)(C)C)CC[C@H]1O.
What is the InChIKey of (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
The InChIKey is WWQIVXVUHJXIGQ-GIPNMCIBSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2)9(14)6-7-13(19(3,4)5)10(17-12)8-16-11(15)18-13/h9-10,14H,6-8H2,1-5H3/t9-,10-,13-/m1/s1.
What are the key properties of (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one?
(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one has a molecular weight of 288.42 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one is sourced from PubChem (CID 102511848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).