[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

C23H38O6 — CID 10645259

IUPAC[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)O[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H38O6/c1-13-8-7-10-23(6)11-9-16(12-17(13)23)22(4,5)29-21-20(28-15(3)24)19(26)18(25)14(2)27-21/h14,16,18-21,25-26H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1
InChIKeyPNNJWIKVIYVLHF-WGQQLVQJSA-N
MW410.55 g/mol
LogP3.49
Rot. Bonds4

About [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate

[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 10645259) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
PubChem CID10645259
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)O[C@H](C)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H38O6/c1-13-8-7-10-23(6)11-9-16(12-17(13)23)22(4,5)29-21-20(28-15(3)24)19(26)18(25)14(2)27-21/h14,16,18-21,25-26H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1
InChIKeyPNNJWIKVIYVLHF-WGQQLVQJSA-N
XLogP3.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Lemnaloside B
CID 16737815
(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10904843
Fuscoside E
CID 53484199
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 11049491
1-Methyl-1-((2R,4aR)-1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl-2-naphthalenyl)ethyl 6-deoxy-alpha-L-mannopyranoside
CID 11132345
[(2R,3R,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 11719917
Lemnaloside A
CID 16737221
[(2S,3R,4S,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 44575999
[(2S,3R,4R,5S,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 44576000
[(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
CID 44576001
Lemnabourside B
CID 44584037
Lemnabourside C
CID 44584038

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 10645259) is [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)CCCC(C)=C3C2)O[C@H](C)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is PNNJWIKVIYVLHF-WGQQLVQJSA-N. The full InChI is InChI=1S/C23H38O6/c1-13-8-7-10-23(6)11-9-16(12-17(13)23)22(4,5)29-21-20(28-15(3)24)19(26)18(25)14(2)27-21/h14,16,18-21,25-26H,7-12H2,1-6H3/t14-,16-,18+,19+,20-,21+,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 410.55 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 10645259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).