(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione

C14H20O3 — CID 134945180

IUPAC(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione
SMILESCC1=CC[C@H]2C(C)(CO)C(=O)CC[C@]2(C)C1=O
InChIInChI=1S/C14H20O3/c1-9-4-5-10-13(2,12(9)17)7-6-11(16)14(10,3)8-15/h4,10,15H,5-8H2,1-3H3/t10-,13+,14?/m1/s1
InChIKeyGFICZNSJTAAVAO-KDICNWRVSA-N
MW236.31 g/mol
LogP1.89
Rot. Bonds1

About (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione

(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione (PubChem CID 134945180) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione
PubChem CID134945180
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione
SMILESCC1=CC[C@H]2C(C)(CO)C(=O)CC[C@]2(C)C1=O
InChIInChI=1S/C14H20O3/c1-9-4-5-10-13(2,12(9)17)7-6-11(16)14(10,3)8-15/h4,10,15H,5-8H2,1-3H3/t10-,13+,14?/m1/s1
InChIKeyGFICZNSJTAAVAO-KDICNWRVSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione with MolForge

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Related Compounds

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(4S,4AR)-4-(Hydroxymethyl)-3,4A,8,8-tetramethyl-5,6,7,8A-tetrahydro-4H-naphthalen-1-one
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Ainigmaptilone A
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(2S,3R,6aS,7R,10aR)-3-hydroxy-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione
CID 101804595
deoxyuvidin B
CID 156510
Lonchophylloid A
CID 10314714
Dysienone
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Nardosinonediol
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione?
The IUPAC name of (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione (CID 134945180) is (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione.
What is the SMILES notation for (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione?
The canonical SMILES for (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione is CC1=CC[C@H]2C(C)(CO)C(=O)CC[C@]2(C)C1=O.
What is the InChIKey of (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione?
The InChIKey is GFICZNSJTAAVAO-KDICNWRVSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-4-5-10-13(2,12(9)17)7-6-11(16)14(10,3)8-15/h4,10,15H,5-8H2,1-3H3/t10-,13+,14?/m1/s1.
What are the key properties of (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione?
(4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione has a molecular weight of 236.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-4,4a,7,8-tetrahydronaphthalene-1,6-dione is sourced from PubChem (CID 134945180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).