(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one

C28H44O6 — CID 139078093

IUPAC(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1[C@]1(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=CC(=O)O1
InChIInChI=1S/C28H44O6/c1-16(2)20-9-7-18(5)13-23(20)31-27-22(15-26(30)32-27)28(12-11-25(29)34-28)33-24-14-19(6)8-10-21(24)17(3)4/h11-12,16-24,27H,7-10,13-15H2,1-6H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+/m1/s1
InChIKeyAJKSMFBXTWNZIW-GXIKHDIXSA-N
MW476.65 g/mol
LogP5.64
Rot. Bonds7

About (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one

(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one (PubChem CID 139078093) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one
PubChem CID139078093
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Name(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1[C@]1(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=CC(=O)O1
InChIInChI=1S/C28H44O6/c1-16(2)20-9-7-18(5)13-23(20)31-27-22(15-26(30)32-27)28(12-11-25(29)34-28)33-24-14-19(6)8-10-21(24)17(3)4/h11-12,16-24,27H,7-10,13-15H2,1-6H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+/m1/s1
InChIKeyAJKSMFBXTWNZIW-GXIKHDIXSA-N
XLogP5.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one?
The IUPAC name of (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one (CID 139078093) is (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one.
What is the SMILES notation for (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one?
The canonical SMILES for (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1[C@]1(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=CC(=O)O1.
What is the InChIKey of (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one?
The InChIKey is AJKSMFBXTWNZIW-GXIKHDIXSA-N. The full InChI is InChI=1S/C28H44O6/c1-16(2)20-9-7-18(5)13-23(20)31-27-22(15-26(30)32-27)28(12-11-25(29)34-28)33-24-14-19(6)8-10-21(24)17(3)4/h11-12,16-24,27H,7-10,13-15H2,1-6H3/t18-,19-,20+,21+,22-,23-,24-,27-,28+/m1/s1.
What are the key properties of (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one?
(5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one has a molecular weight of 476.65 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-[(2R,3R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]furan-2-one is sourced from PubChem (CID 139078093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).