(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one

C15H22O5 — CID 10612888

IUPAC(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
SMILESC[C@@H]1[C@@H](C[C@H]2COC(C)(C)O2)OC(=O)[C@@]2(C)C=CO[C@@H]12
InChIInChI=1S/C15H22O5/c1-9-11(7-10-8-18-14(2,3)20-10)19-13(16)15(4)5-6-17-12(9)15/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,12+,15+/m1/s1
InChIKeyHQXAKPUTPNURHK-TVEHIPJCSA-N
MW282.34 g/mol
LogP2.01
Rot. Bonds2

About (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one

(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one (PubChem CID 10612888) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one.

Molecular Properties

Compound Name(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
PubChem CID10612888
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one
SMILESC[C@@H]1[C@@H](C[C@H]2COC(C)(C)O2)OC(=O)[C@@]2(C)C=CO[C@@H]12
InChIInChI=1S/C15H22O5/c1-9-11(7-10-8-18-14(2,3)20-10)19-13(16)15(4)5-6-17-12(9)15/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,12+,15+/m1/s1
InChIKeyHQXAKPUTPNURHK-TVEHIPJCSA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

(+/-)Methyl (1alpha,1aalpha,3aalpha,6aalpha,6balpha)-1a-ethenyl-octahydro-6a-methoxy-2,2-dimethyl-3,6-dioxacyclobut[cd]indene-1-carboxylate
CID 101669232
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10333965
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxyspiro[5,9-dioxatricyclo[4.3.1.03,10]decane-4,1'-cyclopentane]-2-carboxylate
CID 10425388
methyl (1R,2R,3S,10S)-3-ethenyl-1-methoxy-4,4-bis(trideuteriomethyl)-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10108178
methyl (1R,2R,3S,10S)-2,10-dideuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10334070
methyl (1R,2R,3S,10S)-2-deuterio-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 10401567
methyl (2S,3S)-2-[(2R,3R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10638995
methyl (2S,3S)-2-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-yl]-3-methyl-2H-furan-3-carboxylate
CID 10741207
3-[2-(2-Butan-2-yl-1,3-dioxolan-2-yl)-1-hydroxyethyl]-4-ethenyl-4-methyloxolan-2-one
CID 10891859
1-[(4aR,6R,7aR)-2,2,7,7-tetramethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-yl]-3-methylpent-4-en-2-one
CID 10978921
(4S,5S,6R)-4-[(Z)-2-ethoxyethenyl]-5-methoxy-6-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]oxan-2-one
CID 11449843
methyl (1S,2S,3R,6S,10R)-3-ethenyl-1-methoxy-4,4-dimethyl-5,9-dioxatricyclo[4.3.1.03,10]decane-2-carboxylate
CID 100931834

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one?
The IUPAC name of (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one (CID 10612888) is (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one.
What is the SMILES notation for (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one?
The canonical SMILES for (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one is C[C@@H]1[C@@H](C[C@H]2COC(C)(C)O2)OC(=O)[C@@]2(C)C=CO[C@@H]12.
What is the InChIKey of (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one?
The InChIKey is HQXAKPUTPNURHK-TVEHIPJCSA-N. The full InChI is InChI=1S/C15H22O5/c1-9-11(7-10-8-18-14(2,3)20-10)19-13(16)15(4)5-6-17-12(9)15/h5-6,9-12H,7-8H2,1-4H3/t9-,10+,11-,12+,15+/m1/s1.
What are the key properties of (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one?
(3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one has a molecular weight of 282.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7R,7aS)-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3a,7-dimethyl-7,7a-dihydro-6H-furo[3,2-c]pyran-4-one is sourced from PubChem (CID 10612888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).