(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20O3 — CID 44549574

IUPAC(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2C1OCCO1
InChIInChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3/t12-,14+/m1/s1
InChIKeyYHYSTGNOPHIHFJ-OCCSQVGLSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds1

About (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 44549574) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID44549574
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@]12CCC(=O)C=C1CCC[C@@H]2C1OCCO1
InChIInChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3/t12-,14+/m1/s1
InChIKeyYHYSTGNOPHIHFJ-OCCSQVGLSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 44549574) is (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@]12CCC(=O)C=C1CCC[C@@H]2C1OCCO1.
What is the InChIKey of (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is YHYSTGNOPHIHFJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H20O3/c1-14-6-5-11(15)9-10(14)3-2-4-12(14)13-16-7-8-17-13/h9,12-13H,2-8H2,1H3/t12-,14+/m1/s1.
What are the key properties of (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-5-(1,3-dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 44549574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).