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

C21H34O7 — CID 11079849

IUPAC(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
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/t12-,14+,15-,16-,17+,18-,19+,21+/m1/s1
InChIKeyOZZNTAYWTGDTHK-AVMQMIKKSA-N
MW398.50 g/mol
LogP0.92
Rot. Bonds4

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

(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11079849) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11079849
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
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/t12-,14+,15-,16-,17+,18-,19+,21+/m1/s1
InChIKeyOZZNTAYWTGDTHK-AVMQMIKKSA-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 11079849) is (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.
What is the InChIKey of (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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-AVMQMIKKSA-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/t12-,14+,15-,16-,17+,18-,19+,21+/m1/s1.
What are the key properties of (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-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 11079849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).