2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone

C20H34O5 — CID 122184650

IUPAC2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone
SMILESC[C@H]1O[C@]1(C)C(=O)C[C@@H]1[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C20H34O5/c1-12-19(6,25-12)15(22)11-13-17(4,23)9-10-20(24)16(2,3)8-7-14(21)18(13,20)5/h12-14,21,23-24H,7-11H2,1-6H3/t12-,13+,14+,17-,18+,19+,20-/m1/s1
InChIKeyIYXYEOGFUBDIEI-USEDJYDSSA-N
MW354.49 g/mol
LogP2.20
Rot. Bonds3

About 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone

2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone (PubChem CID 122184650) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone
PubChem CID122184650
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone
SMILESC[C@H]1O[C@]1(C)C(=O)C[C@@H]1[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C20H34O5/c1-12-19(6,25-12)15(22)11-13-17(4,23)9-10-20(24)16(2,3)8-7-14(21)18(13,20)5/h12-14,21,23-24H,7-11H2,1-6H3/t12-,13+,14+,17-,18+,19+,20-/m1/s1
InChIKeyIYXYEOGFUBDIEI-USEDJYDSSA-N
XLogP2.20
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone?
The IUPAC name of 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone (CID 122184650) is 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone.
What is the SMILES notation for 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone?
The canonical SMILES for 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone is C[C@H]1O[C@]1(C)C(=O)C[C@@H]1[C@@]2(C)[C@@H](O)CCC(C)(C)[C@]2(O)CC[C@@]1(C)O.
What is the InChIKey of 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone?
The InChIKey is IYXYEOGFUBDIEI-USEDJYDSSA-N. The full InChI is InChI=1S/C20H34O5/c1-12-19(6,25-12)15(22)11-13-17(4,23)9-10-20(24)16(2,3)8-7-14(21)18(13,20)5/h12-14,21,23-24H,7-11H2,1-6H3/t12-,13+,14+,17-,18+,19+,20-/m1/s1.
What are the key properties of 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone?
2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone has a molecular weight of 354.49 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4aR,8S,8aS)-2,4a,8-trihydroxy-2,5,5,8a-tetramethyl-1,3,4,6,7,8-hexahydronaphthalen-1-yl]-1-[(2S,3R)-2,3-dimethyloxiran-2-yl]ethanone is sourced from PubChem (CID 122184650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).