(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

C10H16O4 — CID 139588648

IUPAC(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1C(=O)O[C@H]2C1CC[C@](C)(O)[C@@H]2O
InChIInChI=1S/C10H16O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5?,6?,7-,8+,10-/m0/s1
InChIKeyHEPIMNSIVYQQNN-OTCQGAEESA-N
MW200.23 g/mol
LogP0.07
Rot. Bonds

About (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one

(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (PubChem CID 139588648) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
PubChem CID139588648
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
SMILESCC1C(=O)O[C@H]2C1CC[C@](C)(O)[C@@H]2O
InChIInChI=1S/C10H16O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5?,6?,7-,8+,10-/m0/s1
InChIKeyHEPIMNSIVYQQNN-OTCQGAEESA-N
XLogP0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 11015858
Paeonilactone A
CID 10081437
Briarellin Q
CID 44566421
Briarellin M
CID 44584529
Briarellin N
CID 44584530
Briarellin O
CID 44584531
Briarellin P
CID 44584532
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 10993283
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 11101958
CID 11112959
CID 11112959
Pathylactone A
CID 11357249
[(1S,2S,3R,4R,7R,8R,11S,14R,15S,17S)-14,15-dihydroxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
CID 16099434

Frequently Asked Questions

What is the IUPAC name of (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The IUPAC name of (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one (CID 139588648) is (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one.
What is the SMILES notation for (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The canonical SMILES for (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is CC1C(=O)O[C@H]2C1CC[C@](C)(O)[C@@H]2O.
What is the InChIKey of (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
The InChIKey is HEPIMNSIVYQQNN-OTCQGAEESA-N. The full InChI is InChI=1S/C10H16O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5?,6?,7-,8+,10-/m0/s1.
What are the key properties of (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one?
(6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one has a molecular weight of 200.23 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,7aS)-6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one is sourced from PubChem (CID 139588648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).