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

C26H40O8 — CID 162816910

IUPAC[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@H]2C=C3[C@@H](C)CCC[C@]3(C)CC2)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h13,15,19,21-24H,8-12,14H2,1-7H3/t15-,19+,21+,22-,23+,24-,26+/m0/s1
InChIKeyRWCFHQDIIQBNEE-SKLDMELOSA-N
MW480.60 g/mol
LogP4.10
Rot. Bonds6

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

[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 162816910) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID162816910
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@H]2C=C3[C@@H](C)CCC[C@]3(C)CC2)OC[C@H]1OC(C)=O
InChIInChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h13,15,19,21-24H,8-12,14H2,1-7H3/t15-,19+,21+,22-,23+,24-,26+/m0/s1
InChIKeyRWCFHQDIIQBNEE-SKLDMELOSA-N
XLogP4.10
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,4S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypent-2-enyl] 3-methylbutanoate
CID 155567830
[(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
[(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
[(2S,3R,4S,5S,6R)-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 11712695
[(2S,3S,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 44584267
[(2R,3S,5S,7R)-2-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-7-acetyloxy-1,6-dioxaspiro[2.4]heptan-5-yl] acetate
CID 163029061
[6-[5-(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 73072576
[(3R,4R,5S,6S)-6-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 168289562
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aS,5S,8aS)-5-hydroxy-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171356161
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 162816910) is [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@H]2C=C3[C@@H](C)CCC[C@]3(C)CC2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is RWCFHQDIIQBNEE-SKLDMELOSA-N. The full InChI is InChI=1S/C26H40O8/c1-15-9-8-11-26(7)12-10-19(13-20(15)26)25(5,6)34-24-23(33-18(4)29)22(32-17(3)28)21(14-30-24)31-16(2)27/h13,15,19,21-24H,8-12,14H2,1-7H3/t15-,19+,21+,22-,23+,24-,26+/m0/s1.
What are the key properties of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 480.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 162816910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).