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

C21H32O7 — CID 53466550

IUPAC(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
InChIInChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyXLIFCYLFFHWALC-DOYAZJPHSA-N
MW396.48 g/mol
LogP1.05
Rot. Bonds4

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

(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 53466550) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID53466550
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C
InChIInChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1
InChIKeyXLIFCYLFFHWALC-DOYAZJPHSA-N
XLogP1.05
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Related Compounds

(3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 162892967
(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 124868662
(4aR,5R,6R)-4a,5-dimethyl-3-propan-2-ylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 165367163
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
(2S)-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 3050415
4,4,7a-trimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-1-benzofuran-2-one
CID 162849600
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(2R,3R,4S,5S,6R)-2-[(1S,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11380413
(E)-4-[(3S,4R)-4-hydroxy-2,6,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]but-3-en-2-one
CID 162849145
(3S,13S)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 144854098
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 53466550) is (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is C/C(=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C.
What is the InChIKey of (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is XLIFCYLFFHWALC-DOYAZJPHSA-N. The full InChI is InChI=1S/C21H32O7/c1-11(10-27-20-19(26)18(25)17(24)16(9-22)28-20)14-8-21(3)12(2)5-4-6-13(21)7-15(14)23/h7,10,12,14,16-20,22,24-26H,4-6,8-9H2,1-3H3/b11-10+/t12-,14-,16+,17+,18-,19+,20+,21+/m0/s1.
What are the key properties of (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 396.48 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5S)-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 53466550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).