(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

C26H40O4 — CID 89186451

IUPAC(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC=C(O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(O)CC(=O)O3)[C@H]21)C(C)(C)CC
InChIInChI=1S/C26H40O4/c1-7-26(5,6)18(4)29-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-21-14-20(27)15-24(28)30-21/h8-9,12,16-17,20-23,25,27H,4,7,10-11,13-15H2,1-3,5-6H3/t16-,17-,20?,21+,22-,23-,25-/m0/s1
InChIKeyCHLGPHIJYYUYLF-HOZDTZNDSA-N
MW416.60 g/mol
LogP5.57
Rot. Bonds7

About (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 89186451) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID89186451
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESC=C(O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(O)CC(=O)O3)[C@H]21)C(C)(C)CC
InChIInChI=1S/C26H40O4/c1-7-26(5,6)18(4)29-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-21-14-20(27)15-24(28)30-21/h8-9,12,16-17,20-23,25,27H,4,7,10-11,13-15H2,1-3,5-6H3/t16-,17-,20?,21+,22-,23-,25-/m0/s1
InChIKeyCHLGPHIJYYUYLF-HOZDTZNDSA-N
XLogP5.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 89186451) is (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is C=C(O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC(O)CC(=O)O3)[C@H]21)C(C)(C)CC.
What is the InChIKey of (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is CHLGPHIJYYUYLF-HOZDTZNDSA-N. The full InChI is InChI=1S/C26H40O4/c1-7-26(5,6)18(4)29-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-21-14-20(27)15-24(28)30-21/h8-9,12,16-17,20-23,25,27H,4,7,10-11,13-15H2,1-3,5-6H3/t16-,17-,20?,21+,22-,23-,25-/m0/s1.
What are the key properties of (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one?
(6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 416.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-(3,3-dimethylpent-1-en-2-yloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 89186451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).