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

C22H36O6 — CID 162857709

IUPAC[(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h7,15-20,24-25H,6,8-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,22-/m1/s1
InChIKeyNTUCDCCCTFLXCV-TUYITFMESA-N
MW396.52 g/mol
LogP2.95
Rot. Bonds4

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

[(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 162857709) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID162857709
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h7,15-20,24-25H,6,8-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,22-/m1/s1
InChIKeyNTUCDCCCTFLXCV-TUYITFMESA-N
XLogP2.95
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.95
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)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 162857709) is [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCC=C(C)[C@@H]3C2)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is NTUCDCCCTFLXCV-TUYITFMESA-N. The full InChI is InChI=1S/C22H36O6/c1-13-7-6-9-22(5)10-8-15(11-16(13)22)21(3,4)28-20-19(27-14(2)23)18(25)17(24)12-26-20/h7,15-20,24-25H,6,8-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,22-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate?
[(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 396.52 g/mol, XLogP of 2.95, 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)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 162857709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).