(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione

C14H18O5 — CID 135010545

IUPAC(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@]2(CCO)CC=C[C@@H](OC)[C@H]2C1=O
InChIInChI=1S/C14H18O5/c1-18-9-4-3-5-14(6-7-15)11(16)8-10(19-2)13(17)12(9)14/h3-4,8-9,12,15H,5-7H2,1-2H3/t9-,12+,14+/m1/s1
InChIKeyXZEUVMDCKPJVCF-LQJRIPTKSA-N
MW266.29 g/mol
LogP0.63
Rot. Bonds4

About (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione

(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 135010545) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID135010545
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESCOC1=CC(=O)[C@@]2(CCO)CC=C[C@@H](OC)[C@H]2C1=O
InChIInChI=1S/C14H18O5/c1-18-9-4-3-5-14(6-7-15)11(16)8-10(19-2)13(17)12(9)14/h3-4,8-9,12,15H,5-7H2,1-2H3/t9-,12+,14+/m1/s1
InChIKeyXZEUVMDCKPJVCF-LQJRIPTKSA-N
XLogP0.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5S,8aR)-5-hydroxy-8a-(hydroxymethyl)-3-methoxy-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15525817
(1S,2S,5R,6R)-8-methoxy-1-methyltricyclo[4.4.0.02,5]deca-3,8-diene-7,10-dione
CID 10932574
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
3-methoxy-6,6-dimethylpyran-2,5-dione
CID 130027764
4-methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014231
6,18-dimethoxyheptacyclo[10.8.0.01,17.02,11.05,9.09,14.010,13]icosa-4,6,16,18-tetraene-3,8,15,20-tetrone
CID 102585768
(4aR,8S,8aS)-2-methoxy-8,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15783867
[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate
CID 5314113
(1R,9S,15S)-13-methoxytetracyclo[7.6.0.02,7.010,15]pentadeca-2,4,6,12-tetraene-11,14-dione
CID 10083645
8-methoxy-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 15849263
2-[1-[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114749654

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 135010545) is (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione is COC1=CC(=O)[C@@]2(CCO)CC=C[C@@H](OC)[C@H]2C1=O.
What is the InChIKey of (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is XZEUVMDCKPJVCF-LQJRIPTKSA-N. The full InChI is InChI=1S/C14H18O5/c1-18-9-4-3-5-14(6-7-15)11(16)8-10(19-2)13(17)12(9)14/h3-4,8-9,12,15H,5-7H2,1-2H3/t9-,12+,14+/m1/s1.
What are the key properties of (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione?
(4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 266.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-8a-(2-hydroxyethyl)-3,5-dimethoxy-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 135010545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).