(3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane

C35H56O7 — CID 161151906

About (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane

(3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane (PubChem CID 161151906) has the molecular formula C35H56O7 and a molecular weight of 588.83 g/mol. Its IUPAC name is (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane.

Molecular Properties

• Compound Name: (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane
• PubChem CID: 161151906
• Molecular Formula: C35H56O7
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.40
• IUPAC Name: (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane
• SMILES: C.CCC(C)C(=O)OC1CC(O)C=C2C=C(O)C(C)C(C)C21.CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(C)C21
• InChI: InChI=1S/C17H26O4.C17H26O3.CH4/c1-5-9(2)17(20)21-15-8-13(18)6-12-7-14(19)10(3)11(4)16(12)15;1-5-10(2)17(19)20-15-9-14(18)8-13-7-6-11(3)12(4)16(13)15;/h6-7,9-11,13,15-16,18-19H,5,8H2,1-4H3;6-8,10-12,14-16,18H,5,9H2,1-4H3;1H4
• InChIKey: UOUGABGTMVHOQL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane?

The IUPAC name of (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane (CID 161151906) is (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane.

What is the SMILES notation for (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane?

The canonical SMILES for (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane is C.CCC(C)C(=O)OC1CC(O)C=C2C=C(O)C(C)C(C)C21.CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(C)C21.

What is the InChIKey of (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane?

The InChIKey is UOUGABGTMVHOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C17H26O3.CH4/c1-5-9(2)17(20)21-15-8-13(18)6-12-7-14(19)10(3)11(4)16(12)15;1-5-10(2)17(19)20-15-9-14(18)8-13-7-6-11(3)12(4)16(13)15;/h6-7,9-11,13,15-16,18-19H,5,8H2,1-4H3;6-8,10-12,14-16,18H,5,9H2,1-4H3;1H4.

What are the key properties of (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane?

(3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane has a molecular weight of 588.83 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,6-dihydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;(3-hydroxy-7,8-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate;methane is sourced from PubChem (CID 161151906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).