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

C21H34O7 — CID 85391244

IUPAC4,8a-dimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C21H34O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h7,12,14-19,22,24-26H,5-6,8-10H2,1-4H3
InChIKeyOZZNTAYWTGDTHK-UHFFFAOYSA-N
MW398.50 g/mol
LogP0.92
Rot. Bonds4

About 4,8a-dimethyl-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-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 85391244) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4,8a-dimethyl-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-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID85391244
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name4,8a-dimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12
InChIInChI=1S/C21H34O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h7,12,14-19,22,24-26H,5-6,8-10H2,1-4H3
InChIKeyOZZNTAYWTGDTHK-UHFFFAOYSA-N
XLogP0.92
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4,8a-dimethyl-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-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-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 85391244) is 4,8a-dimethyl-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-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-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=CC(=O)CC2(C)CCC(C(C)(C)OC3OC(CO)C(O)C(O)C3O)CC12.
What is the InChIKey of 4,8a-dimethyl-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 OZZNTAYWTGDTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h7,12,14-19,22,24-26H,5-6,8-10H2,1-4H3.
What are the key properties of 4,8a-dimethyl-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-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 398.50 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8a-dimethyl-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 85391244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).