3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one

C16H26O5 — CID 45359419

IUPAC3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one
SMILESCC1(O)CC(O)C2C(C=CC(C)(O)C2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O5/c1-14(20)8-10-4-6-15(2,21)16(3,12(19)5-7-17)13(10)11(18)9-14/h4,6,10-11,13,17-18,20-21H,5,7-9H2,1-3H3
InChIKeyLPKMSFSREYQZPE-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.40
Rot. Bonds3

About 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one

3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one (PubChem CID 45359419) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one
PubChem CID45359419
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one
SMILESCC1(O)CC(O)C2C(C=CC(C)(O)C2(C)C(=O)CCO)C1
InChIInChI=1S/C16H26O5/c1-14(20)8-10-4-6-15(2,21)16(3,12(19)5-7-17)13(10)11(18)9-14/h4,6,10-11,13,17-18,20-21H,5,7-9H2,1-3H3
InChIKeyLPKMSFSREYQZPE-UHFFFAOYSA-N
XLogP0.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one?
The IUPAC name of 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one (CID 45359419) is 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one.
What is the SMILES notation for 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one?
The canonical SMILES for 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one is CC1(O)CC(O)C2C(C=CC(C)(O)C2(C)C(=O)CCO)C1.
What is the InChIKey of 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one?
The InChIKey is LPKMSFSREYQZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-14(20)8-10-4-6-15(2,21)16(3,12(19)5-7-17)13(10)11(18)9-14/h4,6,10-11,13,17-18,20-21H,5,7-9H2,1-3H3.
What are the key properties of 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one?
3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one has a molecular weight of 298.38 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2,6,8-trihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl)propan-1-one is sourced from PubChem (CID 45359419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).