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

C21H34O7 — CID 71654868

IUPAC(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C21H34O7/c1-11-13-9-12(5-7-21(13,4)8-6-14(11)23)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12,15-19,22,24-26H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19-,21-/m0/s1
InChIKeyXHAUOHBDNZKIEL-NGTIVACBSA-N
MW398.50 g/mol
LogP1.07
Rot. Bonds4

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

(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 71654868) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID71654868
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC1=C2C[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)CCC1=O
InChIInChI=1S/C21H34O7/c1-11-13-9-12(5-7-21(13,4)8-6-14(11)23)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12,15-19,22,24-26H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19-,21-/m0/s1
InChIKeyXHAUOHBDNZKIEL-NGTIVACBSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 71654868) is (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC1=C2C[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)CCC1=O.
What is the InChIKey of (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XHAUOHBDNZKIEL-NGTIVACBSA-N. The full InChI is InChI=1S/C21H34O7/c1-11-13-9-12(5-7-21(13,4)8-6-14(11)23)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12,15-19,22,24-26H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19-,21-/m0/s1.
What are the key properties of (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 398.50 g/mol, XLogP of 1.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 71654868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).