2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene

C27H42O — CID 20808617

IUPAC2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(C)ccc4C3)CCC2C1
InChIInChI=1S/C27H42O/c1-3-4-5-6-15-28-27-14-13-25-18-24(11-12-26(25)19-27)23-10-9-21-16-20(2)7-8-22(21)17-23/h7-8,16,23-27H,3-6,9-15,17-19H2,1-2H3/t23?,24?,25-,26?,27-/m1/s1
InChIKeyJLABTODIWUWNNR-OYYUVHKHSA-N
MW382.63 g/mol
LogP7.28
Rot. Bonds7

About 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene

2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 20808617) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
PubChem CID20808617
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(C)ccc4C3)CCC2C1
InChIInChI=1S/C27H42O/c1-3-4-5-6-15-28-27-14-13-25-18-24(11-12-26(25)19-27)23-10-9-21-16-20(2)7-8-22(21)17-23/h7-8,16,23-27H,3-6,9-15,17-19H2,1-2H3/t23?,24?,25-,26?,27-/m1/s1
InChIKeyJLABTODIWUWNNR-OYYUVHKHSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene (CID 20808617) is 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene is CCCCCCO[C@@H]1CC[C@@H]2CC(C3CCc4cc(C)ccc4C3)CCC2C1.
What is the InChIKey of 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JLABTODIWUWNNR-OYYUVHKHSA-N. The full InChI is InChI=1S/C27H42O/c1-3-4-5-6-15-28-27-14-13-25-18-24(11-12-26(25)19-27)23-10-9-21-16-20(2)7-8-22(21)17-23/h7-8,16,23-27H,3-6,9-15,17-19H2,1-2H3/t23?,24?,25-,26?,27-/m1/s1.
What are the key properties of 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene?
2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 382.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,8aR)-6-hexoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-methyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 20808617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).