(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

C18H26O4 — CID 11174253

IUPAC(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1
InChIKeyUXKPJFAFIVQXBC-XJBGLIRHSA-N
MW306.40 g/mol
LogP2.78
Rot. Bonds3

About (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 11174253) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID11174253
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1
InChIKeyUXKPJFAFIVQXBC-XJBGLIRHSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 11174253) is (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is C[C@H]1C(=O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is UXKPJFAFIVQXBC-XJBGLIRHSA-N. The full InChI is InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1.
What are the key properties of (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 306.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 11174253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).