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

C26H40O8 — CID 162947236

IUPAC[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-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]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)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/h9,19-24H,8,10-14H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-/m1/s1
InChIKeyVGUHLWRVJLTZOP-XOJNGUAZSA-N
MW480.60 g/mol
LogP4.10
Rot. Bonds6

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

[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 162947236) 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,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID162947236
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-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]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)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/h9,19-24H,8,10-14H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-/m1/s1
InChIKeyVGUHLWRVJLTZOP-XOJNGUAZSA-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,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 162947236) is [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-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,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-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]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is VGUHLWRVJLTZOP-XOJNGUAZSA-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/h9,19-24H,8,10-14H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-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,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 162947236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).