4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C27H44O13 — CID 14507496

IUPAC4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3
InChIKeyXMFJYFXSIKDRHJ-UHFFFAOYSA-N
MW576.64 g/mol
LogP-1.93
Rot. Bonds7

About 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one

4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 14507496) has the molecular formula C27H44O13 and a molecular weight of 576.64 g/mol. Its IUPAC name is 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID14507496
Molecular FormulaC27H44O13
Molecular Weight576.64 g/mol
Exact Mass576.28
IUPAC Name4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3
InChIKeyXMFJYFXSIKDRHJ-UHFFFAOYSA-N
XLogP-1.93
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 5-1.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 14507496) is 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12.
What is the InChIKey of 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XMFJYFXSIKDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O13/c1-11-13-7-12(26(2,3)40-25-22(36)20(34)18(32)16(10-29)38-25)5-6-27(13,4)8-14(30)23(11)39-24-21(35)19(33)17(31)15(9-28)37-24/h12-13,15-22,24-25,28-29,31-36H,5-10H2,1-4H3.
What are the key properties of 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 576.64 g/mol, XLogP of -1.93, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8a-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 14507496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).