(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one

C20H30O7 — CID 10523961

IUPAC(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one
SMILESCCC1=CC(=O)[C@](C)(C[C@@H]2O[C@](OC)(C(C)C)[C@@]3(C)C(=O)O[C@H](CO)[C@@H]23)O1
InChIInChI=1S/C20H30O7/c1-7-12-8-15(22)18(4,26-12)9-13-16-14(10-21)25-17(23)19(16,5)20(24-6,27-13)11(2)3/h8,11,13-14,16,21H,7,9-10H2,1-6H3/t13-,14+,16+,18-,19+,20+/m0/s1
InChIKeyHGKQFOOOHGCOHB-FINYPHHESA-N
MW382.45 g/mol
LogP1.97
Rot. Bonds6

About (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one

(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one (PubChem CID 10523961) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one.

Molecular Properties

Compound Name(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one
PubChem CID10523961
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one
SMILESCCC1=CC(=O)[C@](C)(C[C@@H]2O[C@](OC)(C(C)C)[C@@]3(C)C(=O)O[C@H](CO)[C@@H]23)O1
InChIInChI=1S/C20H30O7/c1-7-12-8-15(22)18(4,26-12)9-13-16-14(10-21)25-17(23)19(16,5)20(24-6,27-13)11(2)3/h8,11,13-14,16,21H,7,9-10H2,1-6H3/t13-,14+,16+,18-,19+,20+/m0/s1
InChIKeyHGKQFOOOHGCOHB-FINYPHHESA-N
XLogP1.97
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one?
The IUPAC name of (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one (CID 10523961) is (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one.
What is the SMILES notation for (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one?
The canonical SMILES for (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one is CCC1=CC(=O)[C@](C)(C[C@@H]2O[C@](OC)(C(C)C)[C@@]3(C)C(=O)O[C@H](CO)[C@@H]23)O1.
What is the InChIKey of (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one?
The InChIKey is HGKQFOOOHGCOHB-FINYPHHESA-N. The full InChI is InChI=1S/C20H30O7/c1-7-12-8-15(22)18(4,26-12)9-13-16-14(10-21)25-17(23)19(16,5)20(24-6,27-13)11(2)3/h8,11,13-14,16,21H,7,9-10H2,1-6H3/t13-,14+,16+,18-,19+,20+/m0/s1.
What are the key properties of (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one?
(1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one has a molecular weight of 382.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6S,6aR)-1-[[(2S)-5-ethyl-2-methyl-3-oxofuran-2-yl]methyl]-6-(hydroxymethyl)-3-methoxy-3a-methyl-3-propan-2-yl-6,6a-dihydro-1H-furo[3,4-c]furan-4-one is sourced from PubChem (CID 10523961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).