2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one

C16H26O4 — CID 102571672

IUPAC2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one
SMILESCC1CCC2C(C=CC(C)(O)C2(C)C(=O)C(O)CO)C1
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)6-7-15(2,20)16(12,3)14(19)13(18)9-17/h6-7,10-13,17-18,20H,4-5,8-9H2,1-3H3
InChIKeyOMMNYMRPMTVMRY-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.29
Rot. Bonds3

About 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one

2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one (PubChem CID 102571672) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one
PubChem CID102571672
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one
SMILESCC1CCC2C(C=CC(C)(O)C2(C)C(=O)C(O)CO)C1
InChIInChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)6-7-15(2,20)16(12,3)14(19)13(18)9-17/h6-7,10-13,17-18,20H,4-5,8-9H2,1-3H3
InChIKeyOMMNYMRPMTVMRY-UHFFFAOYSA-N
XLogP1.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one?
The IUPAC name of 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one (CID 102571672) is 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one is CC1CCC2C(C=CC(C)(O)C2(C)C(=O)C(O)CO)C1.
What is the InChIKey of 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one?
The InChIKey is OMMNYMRPMTVMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-4-5-12-11(8-10)6-7-15(2,20)16(12,3)14(19)13(18)9-17/h6-7,10-13,17-18,20H,4-5,8-9H2,1-3H3.
What are the key properties of 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one?
2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one has a molecular weight of 282.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-(2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)propan-1-one is sourced from PubChem (CID 102571672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).