(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione

C14H20O3 — CID 134860971

IUPAC(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione
SMILESC=CCC1CCC(=O)[C@@]2(O)CCCC(=O)[C@@]12C
InChIInChI=1S/C14H20O3/c1-3-5-10-7-8-12(16)14(17)9-4-6-11(15)13(10,14)2/h3,10,17H,1,4-9H2,2H3/t10?,13-,14+/m1/s1
InChIKeyVDXYEPXCAGLVQY-ADSMYIAOSA-N
MW236.31 g/mol
LogP2.03
Rot. Bonds2

About (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione

(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione (PubChem CID 134860971) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione.

Molecular Properties

Compound Name(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione
PubChem CID134860971
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione
SMILESC=CCC1CCC(=O)[C@@]2(O)CCCC(=O)[C@@]12C
InChIInChI=1S/C14H20O3/c1-3-5-10-7-8-12(16)14(17)9-4-6-11(15)13(10,14)2/h3,10,17H,1,4-9H2,2H3/t10?,13-,14+/m1/s1
InChIKeyVDXYEPXCAGLVQY-ADSMYIAOSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione?
The IUPAC name of (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione (CID 134860971) is (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione.
What is the SMILES notation for (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione?
The canonical SMILES for (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione is C=CCC1CCC(=O)[C@@]2(O)CCCC(=O)[C@@]12C.
What is the InChIKey of (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione?
The InChIKey is VDXYEPXCAGLVQY-ADSMYIAOSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-5-10-7-8-12(16)14(17)9-4-6-11(15)13(10,14)2/h3,10,17H,1,4-9H2,2H3/t10?,13-,14+/m1/s1.
What are the key properties of (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione?
(4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione has a molecular weight of 236.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-8a-hydroxy-4a-methyl-4-prop-2-enyl-2,3,4,6,7,8-hexahydronaphthalene-1,5-dione is sourced from PubChem (CID 134860971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).