(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

C21H32O4 — CID 163070536

IUPAC(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESCO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]34COC(=O)C3=CCC[C@@H]42)CO1
InChIInChI=1S/C21H32O4/c1-14-7-10-21-13-25-19(22)16(21)5-4-6-17(21)20(14,2)9-8-15-11-18(23-3)24-12-15/h5,14-15,17-18H,4,6-13H2,1-3H3/t14-,15+,17-,18-,20+,21-/m1/s1
InChIKeyAHCLMOYDFNPXEO-URHBSNRWSA-N
MW348.48 g/mol
LogP4.09
Rot. Bonds4

About (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (PubChem CID 163070536) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID163070536
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESCO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]34COC(=O)C3=CCC[C@@H]42)CO1
InChIInChI=1S/C21H32O4/c1-14-7-10-21-13-25-19(22)16(21)5-4-6-17(21)20(14,2)9-8-15-11-18(23-3)24-12-15/h5,14-15,17-18H,4,6-13H2,1-3H3/t14-,15+,17-,18-,20+,21-/m1/s1
InChIKeyAHCLMOYDFNPXEO-URHBSNRWSA-N
XLogP4.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one with MolForge

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Related Compounds

Cinnamolide
CID 12303261
LL-Z 1271alpha
CID 301929
Desoxyarticulin
CID 129907261
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CID 3012493
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-hydroxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
CID 11166698
[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
CID 76314545
(3aR,6R,7S,7aR)-7-[2-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]ethyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carbaldehyde
CID 146001242
[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10613596
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
Dendocarbin A
CID 10911949
[(1S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-13-oxo-3,5,5a,6,7,7a,9,10,11,11b,12,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
CID 21574232
(1S,6R,9R,12S,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10946648

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The IUPAC name of (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (CID 163070536) is (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.
What is the SMILES notation for (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The canonical SMILES for (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is CO[C@H]1C[C@H](CC[C@@]2(C)[C@H](C)CC[C@@]34COC(=O)C3=CCC[C@@H]42)CO1.
What is the InChIKey of (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The InChIKey is AHCLMOYDFNPXEO-URHBSNRWSA-N. The full InChI is InChI=1S/C21H32O4/c1-14-7-10-21-13-25-19(22)16(21)5-4-6-17(21)20(14,2)9-8-15-11-18(23-3)24-12-15/h5,14-15,17-18H,4,6-13H2,1-3H3/t14-,15+,17-,18-,20+,21-/m1/s1.
What are the key properties of (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
(6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one has a molecular weight of 348.48 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,8R,10aS)-7-[2-[(3S,5R)-5-methoxyoxolan-3-yl]ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is sourced from PubChem (CID 163070536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).