(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

C19H30O3 — CID 166646217

IUPAC(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@@H]1CC[C@H]2C(C=C[C@H](C)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1
InChIInChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14?,15-,16-,17?,18+/m1/s1
InChIKeyAGNDLYBQPUJADV-DDLWJNEHSA-N
MW306.45 g/mol
LogP3.71
Rot. Bonds3

About (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 166646217) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID166646217
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@@H]1CC[C@H]2C(C=C[C@H](C)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1
InChIInChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14?,15-,16-,17?,18+/m1/s1
InChIKeyAGNDLYBQPUJADV-DDLWJNEHSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 166646217) is (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is C[C@@H]1CC[C@H]2C(C=C[C@H](C)C2CC[C@@H]2C[C@@H](O)CC(=O)O2)C1.
What is the InChIKey of (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is AGNDLYBQPUJADV-DDLWJNEHSA-N. The full InChI is InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14?,15-,16-,17?,18+/m1/s1.
What are the key properties of (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 306.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(2S,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 166646217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).